[gmx-users] Drude format file

Justin Lemkul jalemkul at vt.edu
Thu Oct 26 13:08:44 CEST 2017

On 10/26/17 3:20 AM, limingru wrote:
> Hi gmx users or developers,			I am trying to do some Drude polarizable simulations using GMX. How to convert coordinate file (e.g pdb) into Drude format file? Thanks in advance.

There is no special "Drude format" for coordinate files. If you're 
referring to building on Drudes and lone pairs, pdb2gmx does all of that 
for you.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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