[gmx-users] use of DPOSRES without pdb2gmx

[Justin Lemkul]

On 1/17/19 3:33 PM, pbuscemi at q.com wrote:
> Dear Users,
>
> Suppose you do not use pdb2gmx  and therefore do not use  the -I option for
> all constraints. Suppose further you do not generate a restraint file for
> the non-protein molecules in the model.
>
> Then what effect, if any,  does setting constraints = all-bonds or h-bonds
> have ?

Constraints and restraints are totally different. If you tell mdrun to 
constrain bonds, it will do precisely what you tell it.

-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

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