From: Jeff Comer (jeffcomer_at_gmail.com)
Date: Wed Mar 22 2017 - 08:56:57 CDT
Dear Marlon,
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.
Regards,
Jeff
–––––––––––––––––––––––––––––––––––———————
Jeffrey Comer, PhD
Assistant Professor
Institute of Computational Comparative Medicine
Nanotechnology Innovation Center of Kansas State
Kansas State University
Office: P-213 Mosier Hall
Phone: 785-532-6311
Website: http://jeffcomer.us
On Wed, Mar 22, 2017 at 7:08 AM, Marlon Sidore <marlon.sidore_at_gmail.com> wrote:
> Hello,
>
> I'm currently trying to constrain bonds for MARTINI simulations in NAMD. I'm
> using this suggestion:
> http://jeffcomer.us/downloads.html
> 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
> France
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