[gmx-users] positioning molecule at desired location

Justin Lemkul jalemkul at vt.edu
Wed Aug 16 17:53:06 CEST 2017

On 8/16/17 12:18 AM, Alex Mathew wrote:
> Dear all,
> I want to keep a water molecule at a particular position of a protein
> channel. I need to pull this across the channel and observe the energy
> diagram by PMF. can anyone tell me how I can keep water molecules at a
> particular position.

Sounds like a job for the pull code.



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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