[gmx-users] Position restrain

Riccardo Concu ric.concu at gmail.com
Wed Sep 17 17:24:11 CEST 2014

Dear Gromacs users, I want to simulate a silica polymer composed by some
molecules. I want to study the "affinity" of some molecules with a fixed
configuration of this silica polymer. For this reason, I applied the
position restrain in the .itp files. Now my question, I need to P
rescale the box during the NPT, thus is it better to apply the
refcoord-scaling=mol only until the box reach a stable dimension or is
better apply the refcoord during all the simulation. In addition, if I
apply the Pcouple without the refcoord-scaling option, it will generate
"erroneous" or "untrustable" results?

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