From: Berk Hess <hess@kth.se>
Date: Sun, 29 Sep 2013 04:59:57 +0000 (-0400)
Subject: Fixes reaction field free energy bug
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=6730ca882788b9f10758ae0bc1cc0328879bc462;p=alexxy%2Fgromacs.git

Fixes reaction field free energy bug

Version 4.6 introduced an error in the reaction-field correction
force term for perturbed interactions. A factor r_softcore^2 was
missing. The force calculation code is now slightly reorganized
and comments added to avoid such issues in the future.
Fixes #1318

Change-Id: I9105139f8975495c323008ce202cde517a69281a
---

diff --git a/src/gmxlib/nonbonded/nb_free_energy.c b/src/gmxlib/nonbonded/nb_free_energy.c
index b663f08253..ccb3a1e345 100644
--- a/src/gmxlib/nonbonded/nb_free_energy.c
+++ b/src/gmxlib/nonbonded/nb_free_energy.c
@@ -395,13 +395,13 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                             case GMX_NBKERNEL_ELEC_EWALD:
                                 /* simple cutoff (yes, ewald is done all on direct space for free energy) */
                                 Vcoul[i]   = qq[i]*rinvC;
-                                FscalC[i]  = Vcoul[i]*rpinvC;
+                                FscalC[i]  = Vcoul[i];
                                 break;
 
                             case GMX_NBKERNEL_ELEC_REACTIONFIELD:
                                 /* reaction-field */
-                                Vcoul[i]   = qq[i]*(rinvC+krf*rC*rC-crf);
-                                FscalC[i]  = qq[i]*(rinvC*rpinvC-2.0*krf);
+                                Vcoul[i]   = qq[i]*(rinvC + krf*rC*rC-crf);
+                                FscalC[i]  = qq[i]*(rinvC - 2.0*krf*rC*rC);
                                 break;
 
                             case GMX_NBKERNEL_ELEC_CUBICSPLINETABLE:
@@ -415,7 +415,7 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                                 VV         = Y+epsC*Fp;
                                 FF         = Fp+Geps+2.0*Heps2;
                                 Vcoul[i]   = qq[i]*VV;
-                                FscalC[i]  = -qq[i]*tabscale*FF*rC*rpinvC;
+                                FscalC[i]  = -qq[i]*tabscale*FF*rC;
                                 break;
 
                             case GMX_NBKERNEL_ELEC_GENERALIZEDBORN:
@@ -469,9 +469,9 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                                 }
                                 else
                                 {
-                                    Vvdw[i]          = Vvdw12*(1.0/12.0)-Vvdw6*(1.0/6.0);
+                                    Vvdw[i]          = Vvdw12*(1.0/12.0) - Vvdw6*(1.0/6.0);
                                 }
-                                FscalV[i]        = (Vvdw12-Vvdw6)*rpinvV;
+                                FscalV[i]        = Vvdw12 - Vvdw6;
                                 break;
 
                             case GMX_NBKERNEL_VDW_BUCKINGHAM:
@@ -490,7 +490,7 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                                 VV         = Y+epsV*Fp;
                                 FF         = Fp+Geps+2.0*Heps2;
                                 Vvdw[i]   += c6[i]*VV;
-                                FscalV[i] -= c6[i]*tabscale*FF*rV*rpinvV;
+                                FscalV[i] -= c6[i]*tabscale*FF*rV;
 
                                 /* repulsion */
                                 Y          = VFtab[nnn+4];
@@ -501,7 +501,7 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                                 VV         = Y+epsV*Fp;
                                 FF         = Fp+Geps+2.0*Heps2;
                                 Vvdw[i]   += c12[i]*VV;
-                                FscalV[i] -= c12[i]*tabscale*FF*rV*rpinvV;
+                                FscalV[i] -= c12[i]*tabscale*FF*rV;
                                 break;
 
                             case GMX_NBKERNEL_VDW_NONE:
@@ -529,6 +529,14 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
                             Vvdw[i]          = (rV < rvdw) ? Vvdw[i] : 0.0;
                         }
                     }
+
+                    /* FscalC (and FscalV) now contain: dV/drC * rC
+                     * Now we multiply by rC^-p, so it will be: dV/drC * rC^1-p
+                     * Further down we first multiply by r^p-2 and then by
+                     * the vector r, which in total gives: dV/drC * (r/rC)^1-p
+                     */
+                    FscalC[i] *= rpinvC;
+                    FscalV[i] *= rpinvV;
                 }
             }