[gmx-users] posre.itp for dimer protein

Erik Marklund erik.marklund at kemi.uu.se
Wed Feb 1 23:16:33 CET 2017


Check your top-file. It will include all relevant posre.itp files if the POSRE preprocessor macro is defined, assuming you created your topology with pdb2gmx. Add -DPOSRE to the definitions in your mdp-file and everything will be taken care of.

Kind regards,

> On 1 Feb 2017, at 23:11, chemocev marker <jirivitali at gmail.com> wrote:
> Hi
> I am running a simulation of a dimer protein and I did not included the
> posre.itp comments in my topology.top file and protein is moving out of the
> box. But I find that gromacs has produced the separate posre.itp for each
> chain. Should I include the posre.itp for both chain ? or there is some way
> to make only one posre.itp for the complete dimer protein.
> thanks
> J Vitali
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