Added bondedtypes section to rtp files. It might be better to have a separate

rtp file containing *only* this information, rather than duplicating it.

diff --git a/share/top/charmm27.ff/dna.rtp b/share/top/charmm27.ff/dna.rtp
index 2e14b3e36696307747223066d3f94c3f3724abb6..b45e646cdc2b96e98efdc0578b92ceb61c0e4a21 100644 (file)
--- a/share/top/charmm27.ff/dna.rtp
+++ b/share/top/charmm27.ff/dna.rtp
@@ -1,3 +1,14 @@
+[ bondedtypes ] 
+; Col 1: Type of bond 
+; Col 2: Type of angles 
+; Col 3: Type of proper dihedrals 
+; Col 4: Type of improper dihedrals 
+; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
+; Col 6: Number of excluded neighbors for nonbonded interactions 
+; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
+; Col 8: Remove propers over the same bond as an improper if it is 1 
+; bonds  angles  dihedrals  impropers all_dihedrals nrexcl HH14 RemoveDih 
+     1       5          9        2        1           3      1     0 
 
 ;  =====================================================================
 ;  DNA 

diff --git a/share/top/charmm27.ff/rna.rtp b/share/top/charmm27.ff/rna.rtp
index 949aa17c909588bfd8e149f7b58cf07e326fbb8e..d0c6576bc246722d4daa1a6866adbd00748a5d52 100644 (file)
--- a/share/top/charmm27.ff/rna.rtp
+++ b/share/top/charmm27.ff/rna.rtp
@@ -1,3 +1,15 @@
+[ bondedtypes ] 
+; Col 1: Type of bond 
+; Col 2: Type of angles 
+; Col 3: Type of proper dihedrals 
+; Col 4: Type of improper dihedrals 
+; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
+; Col 6: Number of excluded neighbors for nonbonded interactions 
+; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
+; Col 8: Remove propers over the same bond as an improper if it is 1 
+; bonds  angles  dihedrals  impropers all_dihedrals nrexcl HH14 RemoveDih 
+     1       5          9        2        1           3      1     0 
+
 ;  =====================================================================
 ;  RNA