[gmx-users] remove the atom clashes-reg
Mark.Abraham at anu.edu.au
Wed Aug 31 10:24:19 CEST 2011
On 31/08/2011 6:15 PM, ITHAYARAJA wrote:
> Hi Dear,
> I am doing simulation with three ligand so that I have applied
> deprecated force field to the system.
That's a bad reason to choose a deprecated force field.
> I went through the reference which you cited to the following error. I
> understood the error that It could be a clashes. It wanted to remove
> atom clashes from my coordinate file, so Is there any option to do the
You need to design your coordinate file construction or system
preparation protocol better. We can't help because we don't know what
you're doing. Follow the links from the URL I gave last time. Read as
much as you can. Describe as fully as you can when asking for help.
> help me.........
> Program grompp, VERSION 4.0.7
> Source code file: ../../../../src/kernel/toppush.c, line: 947
> Fatal error:
> Atomtype NR not found
Whatever you did to your topology had nothing to do with helping resolve
More information about the gromacs.org_gmx-users