[gmx-users] Restraining one water molecule - settles vs constraints

Justin Lemkul jalemkul at vt.edu
Thu Oct 26 15:25:18 CEST 2017



On 10/26/17 9:19 AM, Hermann, Johannes wrote:
> Hi Justin,
>
> thanks for the quick response! Ahhh! I looked into the manual for [ 
> settles ] and  "i j   funct   length" is kind of misleading.
>
> So this should work, right?
>
> [ constraints ]
> ; i   j funct   length
> 1     2 1 0.09572
> 1     3 1 0.09572
> 2     3 1 0.15139
>

Yes. For reference, the contents of SETTLE are described in full in 
manual section 5.6, hopefully nothing is misleading there.

-Justin

-- 
==================================================

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
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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



More information about the gromacs.org_gmx-users mailing list