Re: [gmx-users] positioning molecule at desired location

2017-08-16 Thread Justin Lemkul 



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

--
==

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

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

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==

--
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

[gmx-users] positioning molecule at desired location

2017-08-15 Thread Alex Mathew 
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.

thank you.
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.