[gmx-users] Re: topology error
ithayaraja at gmail.com
Sat Oct 8 09:10:03 CEST 2011
only 59 particle variation found out of 230 ligand coordinates.
On 8 October 2011 12:22, ITHAYARAJA <ithayaraja at gmail.com> wrote:
> Dear Sir,
> I am actually simulating my protein with its ligand so I incorporated all
> ligand (3) coordinates to my protein .gro file and placed its .itp file
> also. I used gromas96 43a1 force field.
> I found following error when i was doing grompp for energy minimization. I
> went through FAQ and checked all but i couldn't find what exactly it was.
> So, I attached that files to you. I need your help to solve this
> Program grompp, VERSION 4.5.1
> Source code file: grompp.c, line: 377
> Fatal error:
> number of coordinates in coordinate file (GR_b4ion.gro, 66074)
> does not match topology (GR.top, 66015)
> Ithayaraja M,
> Research Scholar,
> Department of Bionformatics,
> Bharathiar University,
> Coimbatore 641 046,
> Tamil Nadu
Department of Bionformatics,
Coimbatore 641 046,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users