[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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