[gmx-users] 'conditional' pull during MD simulation
nedomacho at gmail.com
Thu Feb 2 04:33:51 CET 2017
Not in Gromacs, sorry. There is a variety of ways to achieve that, but
only if you can and want to modify the code itself. LAMMPS provides a
much better platform for things like this.
On 2/1/2017 4:22 PM, Saheem Zaidi wrote:
> Hi All,
> I am wondering if it is possible to run a MD simulation where a 'pull' would be applied to an atom only when certain conditions are met e.g. atom within 0.5 nm of both atom A and atom B. Any ideas/suggestions would be helpful.
> Thanks a lot.
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