[gmx-users] OPLSAA and TOPOLBUILD, regarding

RAHUL SURESH drrahulsuresh at gmail.com
Wed Jan 24 11:45:32 CET 2018

I want to perform a Ligand-protein interaction in OPLSAA ff. The
topolbuild-1.3 package is used to generate lig.gro lig.log lig.top
fflig.itp and posrelig.itp files.

In case of fflig.itp it contains

*; topolbuild version 1.3; Command line:;     ./topolbuild -n chu -dir
/home/viji/ALZ-PRION-THC/topolbuild1_3/dat/gromacs -ff oplsaa;#define
_FF_OPLS#define _FF_OPLSAA#define _FF_USER[ defaults ];nbfunc
comb-rule      gen-pairs     fudgeLJ      fudgeQQ  1
3               yes             0.5     0.5#include "ffoplsaanb.itp*"

where #define stats are outdated in latest version of gromacs.

Now is this .itp file is enough to perform the ligand-protein interaction?
If not where can I generate or how can I make any most suitable itp file
for opls ff.

Any detailed explanation will be most useful in this case. Please

Thank you

*Rahul Suresh*
*Research Scholar*
*Bharathiar University*

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