[gmx-users] positioning molecule at desired location
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.
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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