[gmx-users] LINCS deviation

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Tue Apr 25 08:49:13 CEST 2006


On Monday 24 April 2006 21:12, Ashutosh Jogalekar wrote:
> Hello
> I am simulating a regular seven residue peptide: HHQALVFFA, in the
> form of a beta sheet with five strands.
> The EM went ok. The structure looks ok. But I am still getting the
> error about the LINCS constraint deviation during the posit. restr. MD.
> Could someone suggest what I could do to get rid of the problem?
> dt= 0.002
> nsteps= 10000
> constraints= all-bonds
> tau_p= 1.0
have you solved your system, when yes try a position restraining of water:

define              =  -DPOSRES_WATER

or of your backbone

> Thanks
> Ashutosh Jogalekar
> Emory University
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 Florian Haberl                        
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Mailto: florian.haberl AT chemie.uni-erlangen.de

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