Made MW of the Vsite particle type.

grompp checks whether particles that are not shells or vsites have
a positive mass. Since MW is used in TIP4P etc. as a massless particle
it should have the appropriate particle type.

Change-Id: I45d0af3230949be8b07a45d131bc10d9d39d945e

diff --git a/share/top/amber03.ff/ffnonbonded.itp b/share/top/amber03.ff/ffnonbonded.itp
index 24e54031e0effb072cd6bcbdb37c1bd415e35b68..c2e051fb923cb9fcdce3405fdeac6b0b7272882e 100644 (file)
--- a/share/top/amber03.ff/ffnonbonded.itp
+++ b/share/top/amber03.ff/ffnonbonded.itp
@@ -70,7 +70,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amber94.ff/ffnonbonded.itp b/share/top/amber94.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amber94.ff/ffnonbonded.itp
+++ b/share/top/amber94.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amber96.ff/ffnonbonded.itp b/share/top/amber96.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amber96.ff/ffnonbonded.itp
+++ b/share/top/amber96.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amber99.ff/ffnonbonded.itp b/share/top/amber99.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amber99.ff/ffnonbonded.itp
+++ b/share/top/amber99.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amber99sb-ildn.ff/ffnonbonded.itp b/share/top/amber99sb-ildn.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amber99sb-ildn.ff/ffnonbonded.itp
+++ b/share/top/amber99sb-ildn.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amber99sb.ff/ffnonbonded.itp b/share/top/amber99sb.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amber99sb.ff/ffnonbonded.itp
+++ b/share/top/amber99sb.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/amberGS.ff/ffnonbonded.itp b/share/top/amberGS.ff/ffnonbonded.itp
index ef3fde6d9832bb9296f4d2310e36b1dd0c099ba0..8eca3cf1322bbcaf78f457ad21bc19b26f141387 100644 (file)
--- a/share/top/amberGS.ff/ffnonbonded.itp
+++ b/share/top/amberGS.ff/ffnonbonded.itp
@@ -69,7 +69,7 @@ HW_tip5p     1       1.008   0.0000  A   0.00000e+00  0.00000e+00
 OW_tip5p     8      16.00    0.0000  A   3.12000e-01  6.69440e-01
 ; dummy defs
 ; MW=Dummy mass for tip4p/EW/5p water extra point charge
-MW           0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
+MW           0       0.0000  0.0000  D   0.00000e+00  0.00000e+00
 ; Dummy masses for rigid CH3 and NH3 groups
 MCH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00
 MNH3         0       0.0000  0.0000  A   0.00000e+00  0.00000e+00

diff --git a/share/top/charmm27.ff/ffnonbonded.itp b/share/top/charmm27.ff/ffnonbonded.itp
index 41a6f2058c38c8d9d1c02c9e5cdb2b386aace2bf..48ab6326d3ed9e3e99289422fa4f8e207fb30c18 100644 (file)
--- a/share/top/charmm27.ff/ffnonbonded.itp
+++ b/share/top/charmm27.ff/ffnonbonded.itp
@@ -133,10 +133,10 @@ OWT3      8       9.951400        -0.834  A       3.15058e-01     6.36386e-01     ; TIP3p O
 HWT3   1       4.032000        0.417   A       0.0     0.0     ; TIP3p H
 OWT4   8       9.951400        0.0     A       3.15365e-01     6.48520e-01     ; TIP4p O
 HWT4   1       4.032000        0.52    A       0.0     0.0     ; TIP4p H
-MWT4   0       0.000000        -1.04   A       0.0     0.0     ; TIP4p vsite
+MWT4   0       0.000000        -1.04   D       0.0     0.0     ; TIP4p vsite
 OWT5   8       9.951400        0.0     A       3.12000e-01     6.69440e-01     ; TIP5p O
 HWT5   1       4.032000        0.241   A       0.0     0.0     ; TIP5p H
-MWT5   0       0.000000        -0.241  A       0.0     0.0     ; TIP5p vsite
+MWT5   0       0.000000        -0.241  D       0.0     0.0     ; TIP5p vsite
 OW     8       9.951400        -0.82   A       3.16557e-01     6.50194e-01     ; SPC 0
 HW     1       4.032000        0.41    A       0.0     0.0; SPC H
 #else
@@ -144,10 +144,10 @@ OWT3      8       15.999400       -0.834  A       3.15058e-01     6.36386e-01     ; TIP3p O
 HWT3   1       1.008000        0.417   A       0.0     0.0     ; TIP3p H
 OWT4   8       15.999400       0.0     A       3.15365e-01     6.48520e-01     ; TIP4p O
 HWT4   1       1.008000        0.52    A       0.0     0.0     ; TIP4p H
-MWT4   0       0.000000        -1.04   A       0.0     0.0     ; TIP4p vsite
+MWT4   0       0.000000        -1.04   D       0.0     0.0     ; TIP4p vsite
 OWT5   8       15.999400       0.0     A       3.12000e-01     6.69440e-01     ; TIP5p O
 HWT5   1       1.008000        0.241   A       0.0     0.0     ; TIP5p H
-MWT5   0       0.000000        -0.241  A       0.0     0.0     ; TIP5p vsite
+MWT5   0       0.000000        -0.241  D       0.0     0.0     ; TIP5p vsite
 OW     8       15.999400       -0.82   A       3.16557e-01     6.50194e-01     ; SPC O
 HW     1       1.008000        0.41    A       0.0     0.0     ; SPC H
 #endif

diff --git a/share/top/encads.ff/ffnonbonded.itp b/share/top/encads.ff/ffnonbonded.itp
index 22b8cca173aaa5dff09b1f745e063123207e99ab..4081f3eae89d4f35b51b855800dbe611c9443d9b 100644 (file)
--- a/share/top/encads.ff/ffnonbonded.itp
+++ b/share/top/encads.ff/ffnonbonded.itp
@@ -42,7 +42,7 @@
    NA     11    22.9898    0.0         A       2.40543e-01     7.73161e-01
  MCH3      0     0.0       0.0         A       0.0                     0.0
  MNH3       0     0.0       0.0                A       0.0                     0.0
-   MW       0     0.0       0.0                A       0.0                     0.0
+   MW       0     0.0       0.0                D       0.0                     0.0
 
 [ nonbond_params ]
   ; i    j func          c6           c12

diff --git a/share/top/encadv.ff/ffnonbonded.itp b/share/top/encadv.ff/ffnonbonded.itp
index 6042e7cdf4ed06587edc61e1f3d525baa2ad4612..12ccbe18d3fb195ffbd9511f1572181b3073b209 100644 (file)
--- a/share/top/encadv.ff/ffnonbonded.itp
+++ b/share/top/encadv.ff/ffnonbonded.itp
@@ -42,7 +42,7 @@
    NA     11    22.9898    0.0         A       2.40543e-01     7.73161e-01
  MCH3      0     0.0       0.0         A       0.0                     0.0
  MNH3       0     0.0       0.0        A       0.0                     0.0
-   MW       0     0.0       0.0        A       0.0                     0.0
+   MW       0     0.0       0.0        D       0.0                     0.0
 
 [ nonbond_params ]
   ; i    j func          c6           c12

diff --git a/share/top/gmx.ff/ffnonbonded.itp b/share/top/gmx.ff/ffnonbonded.itp
index e1d01fe9153dae165a720a806a4c27047f581f64..a84979a8f0b8a711d90f795ec9775ec311787244 100644 (file)
--- a/share/top/gmx.ff/ffnonbonded.itp
+++ b/share/top/gmx.ff/ffnonbonded.itp
@@ -59,8 +59,8 @@
    CD    6     15.03500       0.000       A   0.90507E-02   0.21758E-04
   CHE    6     12.01100       0.000       A   0.23402E-02   0.33740E-05
  MNH3    0      0.0           0.000       A   0.0           0.0
-   MW    0      0.0           0.000       A   0.0           0.0
-  DUM    0      0.0           0.000       A   0.0           0.0
+   MW    0      0.0           0.000       D   0.0           0.0
+  DUM    0      0.0           0.000       D   0.0           0.0
    IW    0      0.0           0.000       D   0.0           0.0
        
 [ nonbond_params ]

diff --git a/share/top/gmx2.ff/ffnonbonded.itp b/share/top/gmx2.ff/ffnonbonded.itp
index ad2afa69fa4eaae01fb1ababc0e035496edfa3b3..071a275c6efe7d55227c74074b9c8d5771e40bfb 100644 (file)
--- a/share/top/gmx2.ff/ffnonbonded.itp
+++ b/share/top/gmx2.ff/ffnonbonded.itp
@@ -60,7 +60,7 @@
   CHE   6      12.01100       0.000       A   0.23402E-02   0.33740E-05
  MNH3   0       0.0           0.000       A   0.0           0.0
  MCH3   0       0.0           0.000       A   0.0           0.0
-   MW   0       0.0           0.000       A   0.0           0.0
+   MW   0       0.0           0.000       D   0.0           0.0
    
 [ nonbond_params ]
   ; i    j func          c6           c12

diff --git a/share/top/gromos43a1.ff/ffnonbonded.itp b/share/top/gromos43a1.ff/ffnonbonded.itp
index eb5c995afeaaa8636c6bf9317c0b53c78b304d83..3e49942980e54dbab44ce5465019b6b5f6fedf46 100644 (file)
--- a/share/top/gromos43a1.ff/ffnonbonded.itp
+++ b/share/top/gromos43a1.ff/ffnonbonded.itp
@@ -46,8 +46,8 @@ CLCl4   17    0.000      0.000     A  0.0076040144  1.2767758e-05
  MNH3    0     0.000      0.000     A   0.0           0.0
  OWT3    8     15.9994     0.000     A   0.24889E-02   0.24352E-05
  OWT4    8     15.9994     0.000     A   0.25519e-02   0.25104e-05
-   MW    0      0.000      0.000     A   0.0           0.0
-  DUM    0      0.000      0.000     A   0.0           0.0
+   MW    0      0.000      0.000     D   0.0           0.0
+  DUM    0      0.000      0.000     D   0.0           0.0
    IW    0      0.000      0.000     D   0.0           0.0
 
 [ nonbond_params ]

diff --git a/share/top/gromos43a2.ff/ffnonbonded.itp b/share/top/gromos43a2.ff/ffnonbonded.itp
index 1eaed13fe8e44aef8ca953d17813b80944e99aef..3e898a819ac94a927376e0123d974f965f40e7a4 100644 (file)
--- a/share/top/gromos43a2.ff/ffnonbonded.itp
+++ b/share/top/gromos43a2.ff/ffnonbonded.itp
@@ -46,8 +46,8 @@ CLCl4     17  0.000      0.000     A  0.0076040144  1.2767758e-05
  MNH3      0  0.000      0.000     A   0.0           0.0
  OWT3      8 15.9994     0.000     A   0.24889E-02   0.24352E-05
  OWT4      8 15.9994     0.000     A   0.25519e-02   0.25104e-05
-   MW      0  0.000      0.000     A   0.0           0.0
-  DUM      0  0.000      0.000     A           0           0
+   MW      0  0.000      0.000     D   0.0           0.0
+  DUM      0  0.000      0.000     D           0           0
    IW      0  0.000      0.000     D           0           0
    LA      0  0.000      0.000     A           0           0
    XX      0  0.000      0.000     A           0           0

diff --git a/share/top/gromos45a3.ff/ffnonbonded.itp b/share/top/gromos45a3.ff/ffnonbonded.itp
index 9ba98bb4bb7cd02176ad34117128d8f178f85864..93f6ae843f485a785c9d4d3543c5530b86c11aff 100644 (file)
--- a/share/top/gromos45a3.ff/ffnonbonded.itp
+++ b/share/top/gromos45a3.ff/ffnonbonded.itp
@@ -47,7 +47,7 @@ CLCl4   17    0.000      0.000     A  0.0076040144  1.2767758e-05
   CH0    6     0.000      0.000     A  0.0023970816  0.0002053489
    SI   14     0.000      0.000     A  0.01473796  2.2193521e-05
  MNH3    0     0.000      0.000     A   0.0           0.0
-   MW    0     0.000      0.000     A   0.0           0.0
+   MW    0     0.000      0.000     D   0.0           0.0
 
 [ nonbond_params ]
 ; i    j func          c6           c12

diff --git a/share/top/gromos53a5.ff/ffnonbonded.itp b/share/top/gromos53a5.ff/ffnonbonded.itp
index 2c1b232b4cf6df0269ce09cfb8436c0c6d84b3f6..9f1426ce06933e552c1a99141bb38f4f89e02ff8 100644 (file)
--- a/share/top/gromos53a5.ff/ffnonbonded.itp
+++ b/share/top/gromos53a5.ff/ffnonbonded.itp
@@ -55,7 +55,7 @@ OUrea    8    0.000      0.000     A  0.0023639044  1.5898688e-06
 NUrea    7     0.000      0.000     A  0.0033527574  3.9509513e-06
    SI   14     0.000      0.000     A  0.01473796  2.2193521e-05
  MNH3    0     0.000      0.000     A  0.0           0.0
-   MW    0     0.000      0.000     A  0.0           0.0
+   MW    0     0.000      0.000     D  0.0           0.0
 
 [ nonbond_params ]
 ; i    j func          c6           c12

diff --git a/share/top/gromos53a6.ff/ffnonbonded.itp b/share/top/gromos53a6.ff/ffnonbonded.itp
index 7257b905025724e5f74c6a78cd572489c7db4293..22148eb5582346aee1d49d0f87072221df3cb9e1 100644 (file)
--- a/share/top/gromos53a6.ff/ffnonbonded.itp
+++ b/share/top/gromos53a6.ff/ffnonbonded.itp
@@ -55,7 +55,7 @@ OUrea    8    0.000      0.000     A  0.0023639044  1.5898688e-06
 NUrea    7     0.000      0.000     A  0.0033527574  3.9509513e-06
    SI   14     0.000      0.000     A  0.01473796  2.2193521e-05
  MNH3    0     0.000      0.000     A  0.0           0.0
-   MW    0     0.000      0.000     A  0.0           0.0
+   MW    0     0.000      0.000     D  0.0           0.0
 
 [ nonbond_params ]
 ; i    j func          c6           c12

diff --git a/share/top/gromos54a7.ff/ffnonbonded.itp b/share/top/gromos54a7.ff/ffnonbonded.itp
index 624a2c95a1fe643a1a5ecb34218d0e52f85f2c12..896450ffad895617537c568ef7a3c25172f6f532 100644 (file)
--- a/share/top/gromos54a7.ff/ffnonbonded.itp
+++ b/share/top/gromos54a7.ff/ffnonbonded.itp
@@ -55,7 +55,7 @@ OUrea    8      0.000      0.000     A  0.0023639044  1.5898688e-06
 NUrea    7      0.000      0.000     A  0.0033527574  3.9509513e-06
    SI   14      0.000      0.000     A  0.01473796  2.2193521e-05
  MNH3    0      0.000      0.000     A  0.0           0.0
-   MW    0      0.000      0.000     A  0.0           0.0
+   MW    0      0.000      0.000     D  0.0           0.0
  CH3p    6      0.000      0.000     A  0.0096138025  2.6646244e-05
 
 [ nonbond_params ]                     

diff --git a/share/top/oplsaa.ff/ffnonbonded.itp b/share/top/oplsaa.ff/ffnonbonded.itp
index 124b1de91ba457d201cb5bea717582558b595bfb..cfc48092c01ca31daced31bf4de223009d47be0b 100644 (file)
--- a/share/top/oplsaa.ff/ffnonbonded.itp
+++ b/share/top/oplsaa.ff/ffnonbonded.itp
@@ -821,7 +821,7 @@
  MNH2       MNH2    0  0.00000     0.000       A    0.00000e+00  0.00000e+00
  MCH3A      MCH3A   0  0.00000     0.000       A    0.00000e+00  0.00000e+00
  MCH3B      MCH3B   0  0.00000     0.000       A    0.00000e+00  0.00000e+00
- MW         MW      0  0.00000     0.000       A    0.00000e+00  0.00000e+00
+ MW         MW      0  0.00000     0.000       D    0.00000e+00  0.00000e+00
 ; These ion atomtypes are NOT part of OPLS, but since they are
 ; needed for some proteins.
  Cu2+       Cu2+   29  63.54600     2.000       A    2.08470e-01  4.76976e+00