[gmx-users] Force constraint on a single atom

Hadi Rahmaninejad ha.rahmaani at gmail.com
Thu Apr 18 17:41:14 CEST 2019

Hello Dear Gromacs users

I need to do umbrella sampling on a single atom. Instead of doing "pulling"
simulation or umbrella sampling, I put a constraint on the atom and after
simulation I got the trajectory of that atom using VMD. The only thing that
I should check is that: Is the constraint in Gromacs harmonic potential? If
yes, does my idea make sense? I highly appreciate if any of you can help me
with this.


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