From dc06ea80b2e35a17b26c9d5b42281c2aa7d4896c Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 26 Aug 2013 11:06:15 +0200
Subject: [PATCH] Solved an issue with opls
---
scripts/partial_tempering.sh | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh
index 63f6ba3bb..86462448d 100755
--- a/scripts/partial_tempering.sh
+++ b/scripts/partial_tempering.sh
@@ -100,7 +100,7 @@ function warning(msg)
# NOTE: OPLS uses bond types, thus we have to save the bondtype
# For other force fields (e.g. AMBER) atomtype is used as bondtype
# and column two is ignored (it is just atomic number).
- atom[$1]=$bondtypefield;
+ bondtype[$1]=$bondtypefield;
}
# storing dihedraltypes:
@@ -162,10 +162,10 @@ function warning(msg)
# this is the case in which we have to search the database
} else if(NF==5){
param="";
- atype[1]=atom[ato[$1]]
- atype[2]=atom[ato[$2]]
- atype[3]=atom[ato[$3]]
- atype[4]=atom[ato[$4]]
+ atype[1]=bondtype[ato[$1]]
+ atype[2]=bondtype[ato[$2]]
+ atype[3]=bondtype[ato[$3]]
+ atype[4]=bondtype[ato[$4]]
progression=NR
for(iswitch=0;iswitch<32;iswitch++){
@@ -220,7 +220,7 @@ function warning(msg)
# ATOMTYPES
} else if(rec=="atomtypes" && NF>=4){
for(i=1;i<NF;i++)printf($i" "); print $NF,comments;
- printf($1""suffix" "$1" ");
+ printf($1""suffix" "bondtype[$1]" ");
for(i=3;i<NF;i++)printf($i" "); print scale*$NF," ; scaled";
# ATOMTYPES (PAIRS)
} else if(rec=="nonbond_params" && NF>=5){
--
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