[gmx-users] About CNT cyclic PEptide

Justin Lemkul jalemkul at vt.edu
Mon May 20 15:38:36 CEST 2013

On 5/20/13 9:30 AM, vidhya sankar wrote:
> Dear Mark/justin Thank you for Previous reply
>                                   My Final Production MD only shows Error Like Lincs , System Exploding  And segmentation Fault
> TO Avoid this May I Further Extend My equilibration from 2 ns to 10 ns ?

Given that we don't know (1) if you built the system right, (2) constructed the 
topology correctly, (3) are using correct .mdp settings or (4) what you define 
as "equilibration" and how it differs from the failing run, there is absolutely 
no useful advice that anyone can give you beyond guesswork, which is a waste of 
time for everyone involved.  If you provide a thorough description of precisely 
what you have done, someone may be able to help you.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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