[gmx-users] Atomtype OW_tip4p not found
Justin A. Lemkul
jalemkul at vt.edu
Wed Jun 6 13:28:23 CEST 2012
On 6/6/12 7:19 AM, Amir Abbasi wrote:
> I use tleap to generate topology file of a RNA molecule with parmbsc0 ff. Then I
> generate .gro and .top files of that with amb2gmx.pl.
> I'm manually add this lines to .top file
> ; Include water topology
> #include "amber99sb.ff/tip4p.itp"
> ; Include topology for ions
> #include "amber99sb.ff/ions.itp"
> but after running this code:
> grompp -f ions.mdp -c ribozyme_solv.gro -p ribozyme.top -o ions.tpr
> I've got this error message:
> Program grompp, VERSION 4.5.5
> Source code file: /build/buildd/gromacs-4.5.5/src/kernel/toppush.c, line: 1166
> Fatal error:
> Atomtype OW_tip4p not found
> what should I do?
If I recall my Amber evolution correctly, parmbsc0 and Amber99SB are different
entities, so you may have some inconsistencies in your force field calls. Which
of the Amber force fields in Gromacs have you called (earlier in the topology)?
The OW_tip4p atom type exists in Amber99SB, so I don't know the origin of the
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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