[gmx-users] polarizable simulation

limingru mruli at sina.com
Fri Oct 27 05:37:11 CEST 2017

Hello Justin,		Thanks for your answer. So can ethanol molecule be supported by 2013-Drude force field in GMX, if any, how to get its itp file? Thanks a lot.

==================================================Date: Thu, 26 Oct 2017 07:08:33 -0400From: Justin Lemkul <jalemkul at vt.edu>To: gmx-users at gromacs.orgSubject: Re: [gmx-users] Drude format fileMessage-ID: <10acc8bd-8e8a-5fcb-631f-1ad9db844968 at vt.edu>Content-Type: text/plain; charset=utf-8; format=flowedOn 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-- ==================================================

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