[gmx-users] Umbrella Sampling Hypericin Dimer

Hovakim Grabski hovakim_grabski at yahoo.com
Mon Apr 30 18:26:28 CEST 2012

Dear Gromacs users,

I want to set up an umbrella sampling simulation of an Hypericin dimer.
I have  created   position restraint files  for hypericin with genrestr and then
use it  with the topology file, so I want to know if it is just restraining one of the Hypericin Molecules or both of them?
If the two molecules are restrained , how can I restrain just  one of the Hypericin molecules?
Thanks in advance
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