[gmx-users] Problem in calculating static dielectric constant of Lysozymes

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 9 09:04:16 CET 2017

On 08/11/17 20:11, Suman Das wrote:
> Thank you Prof. David for your reply and sorry for the late response. So,
> now do I have to use the original traj.xtc or still I need to do least
> square fitting w.r.t the C-alpha atom?
> Thanks,
> Suman
Neither. Please read my instructions carefully, you need to break the 
traj in individual frames, compute c.o.m., translate and then build a 
new trajectory, then you can run gmx dipoles.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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