[gmx-users] constraint error

[Anton Feenstra]

xiaoyi li wrote:

[...]
> When I perform a MD run with position restraints, it stopped in a few steps. In the .log file, it shows:
[...]

Have you run energy minimization? If not, do. If so, try it again, perhaps
with a lower tolerance and/or larger nsteps. Also, it could help to first
run md with position restraints, but *without* pressure coupling. If that
works, continue the run *with* pcoupl.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|