[gmx-developers] position restraining query
Javaria ashraf
jia_ashraf at yahoo.com
Fri Feb 26 09:44:21 CET 2016
Hello and good day
I am new to gromacs. please help me, my query may look trivial to you people, please help me.
Query:
i want to restraint some of the protein residue, which are near 5A of the metal ion,
i have edited my topol.top file by using the information from posre.itp file
the changes are following:
/////////////////////////////////////////////
; Include forcefield parameters
#include "oplsaa.ff/forcefield.itp"
[ moleculetype ]
; Name nrexcl
Protein_chain_A 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
; residue 33 ASN rtp ASN q +1.0
..
.
.
.
.
.
.// above file is the same. // changes start from below
; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
[ moleculetype ]
; Name nrexcl
Protein_chain_A 3
[ position_restraints ]
; i funct fcx fcy fcz
1058 1 1000 1000 1000
1060 1 1000 1000 1000
1062 1 1000 1000 1000
1064 1 1000 1000 1000
1068 1 1000 1000 1000
[ moleculetype ]
; Name nrexcl
Protein_chain_A 3
[ position_restraints ]
; i funct fcx fcy fcz
1086 1 1000 1000 1000
1088 1 1000 1000 1000
1091 1 1000 1000 1000
1092 1 1000 1000 1000
....
.
.
.
.
.
.
.
.
.
#endif
is this the right way to do it?
if not kindly guide me please.
thank you in advance.
regards
Javaria Ashraf
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