[gmx-users] NVT.mdp equilibration problem

[Anton Feenstra]

fsaadedi at staffmail.ed.ac.uk wrote:

> Dear fellow users,
> 
> I have been trying to equilibrate my DOPC bilayer using an NVT ensemble for
> 100ps.  Unfortunately the equilibration crashes after just 1.5ps.  It crashes
> because several bonds rotated more than 30 degrees.  I have tried contraining
> my bonds all-bonds, hbonds and none with no effect.  If anyone has any
> suggestions I would appreciate them.


Check your starting configuration - there are almost certainly some bad 
atomic clashes somewhere. Start off by looking at (and around) those 
atoms that had the LINCS warnings.

-- 
Groetjes,

Anton

* NOTE: New Affiliation, Phone & Fax numbers (below) *
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|  _   _  ___,| K. Anton Feenstra                                     |
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