On 8/29/12 11:37 AM, Krzysztof Murzyn wrote:
Hi,
I want to influence slightly the way VdW interactions are calculated by
providing customized values of sigma/epsilon in [ pairtypes ]. I employ
OPLS/AA. The section of my molecule definition looks like, say:
[ pairtypes ]
CT CT 1 0.33 0.2
When I run grompp I get the following error message:
Program grompp, VERSION 4.5.5
Source code file: toppush.c, line: 857
Fatal error:
Atomtype CT not found
What am I doing wrong? Overriding default definition of bondtypes,
angletypes, or dihedraltypes works just fine.
All of those are bonded terms and use atomtype names that are translated from
their opls_* equivalents. In ffnonbonded.itp, you need to use opls_* atomtypes.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
