[gmx-users] DEFORM option in gromacs

[Justin Lemkul]

On 2/16/20 9:24 AM, shakira shukoor wrote:
> I want to gradually decrease the box along xy direction in my simulation. I
> m confused what does this six values in the deform options mean?

http://manual.gromacs.org/current/user-guide/mdp-options.html#non-equilibrium-md

They are the velocities at which the diagonal and off-diagonal terms 
(half matrix) of the full box tensor are changed.

-Justin

> On Sun, Feb 16, 2020 at 6:41 PM Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>> On 2/16/20 1:44 AM, shakira shukoor wrote:
>>> Hi all
>>> Can anyone help me with the DEFORM option in Gromacs to change the box
>>> values?
>> What are you trying to do and what problem are you encountering?
>>
>> Please don't repeatedly post the same question. It often takes time for
>> people to see posts and have time to reply, especially on weekends.
>>
>> -Justin
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Office: 301 Fralin Hall
>> Lab: 303 Engel Hall
>>
>> Virginia Tech Department of Biochemistry
>> 340 West Campus Dr.
>> Blacksburg, VA 24061
>>
>> jalemkul at vt.edu | (540) 231-3129
>> http://www.thelemkullab.com
>>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================