From: Jeff Comer (jeffcomer_at_gmail.com)
Date: Wed Mar 22 2017 - 08:56:57 CDT
I think NAMD gives an error if you don't comment it out. I asked the
same question, "does this have any unintended consequences?", when I
presented this work at a NAMD developer's conference and the
developers told me it was fine.
Jeffrey Comer, PhD
Institute of Computational Comparative Medicine
Nanotechnology Innovation Center of Kansas State
Kansas State University
Office: P-213 Mosier Hall
On Wed, Mar 22, 2017 at 7:08 AM, Marlon Sidore <marlon.sidore_at_gmail.com> wrote:
> I'm currently trying to constrain bonds for MARTINI simulations in NAMD. I'm
> using this suggestion:
> And adding to the condition the atom names that are included into
> constrained bonds.
> Two questions arise:
> What is the reason for commenting "splitPatch = SPLIT_PATCH_POSITION;" ?
> Is considering these atoms "as hydrogens" for the constraints change
> anything else than what I want ? I mean, is there any unintended consequence
> later in the code ?
> Thanks for your consideration
> Marlon Sidore
> PhD Student
> Laboratoire d'Ingénierie des Systèmes Macromoléculaire (LISM)
> CNRS - UMR7255
> 31, Chemin Joseph Aiguier
> 13402 cedex 20 Marseille
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