[gmx-users] position restrain energy in stochastic dynamics

F.Hao at chem.rug.nl F.Hao at chem.rug.nl
Tue Aug 12 23:05:01 CEST 2003

Hi, all:
	I want to run prosition restrained sd with a protein molecule.
What I did is:
	grompp -f prsd.mdp -c em.gro -r em.gro -p protein.top -o topol.tpr
In the prsd.mdp, I used "define = -DPOSRE". So I think I should have
included the posre.itp file. But I could not find related information
in topol.tpr file by gmxdump. If I use this topol.tpr for mdrun, there was
no position restrain energy term output with g_energy. Does this mean I
have done anything wrong or the energy term of position restrain is
built-in with others? Thanks a lot in advance!

Best regards

Yours sincerely

Hao Fan :-)

Drs. Hao Fan                            email F.Hao at chem.rug.nl
Lab. of Biophysical Chemistry
University of Groningen
Nijenborgh 4                            9747 AG GRONINGEN
The Netherlands

More information about the gromacs.org_gmx-users mailing list