[gmx-users] LINCS deviation

Ashutosh Jogalekar ajogale at emory.edu
Mon Apr 24 21:12:19 CEST 2006

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

Ashutosh Jogalekar
Emory University

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