[gmx-users] Handling a very large system
ksr at chemistry.umass.edu
Thu Jul 21 22:23:35 CEST 2005
Excuse me, I did mean...
constraints = all-angles
I had read about the issues with LINCS. Is it possible to apply the
constraints to a sub-set of the system?
On Jul 21, 2005, at 4:06 PM, David wrote:
> On Thu, 2005-07-21 at 15:55 -0400, Ken Rotondi wrote:
>> 2) I can constrain all angles in the system using:
>> constraints = all bonds
> this would constrain bonds only, which is fine. constraining angles
> gives problems with the LINCS algorithm although it may work with
>> in my .mdp file. Is it possible to apply these restraints to a sub-set
>> of all residues in the system?
K.S. Rotondi Ph.D.
The Gierasch Laboratory
Department of Biochemistry and Molecular Biology
University of Massachusetts-Amherst
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