feenstra at few.vu.nl
Tue Oct 19 17:38:47 CEST 2004
mprabha at fiu.edu wrote:
> I tried to generate structures from g_ensemble from nrmal mode
> eigen vector trajectory. Some of the eigen values are negative.
> All my coordinates are nan. I don't know the reason.
> I run everything in double precision.
Your conjugated gradients minimization was not thorough enough. Depending
on the type of system you look at, you may need to do some (more) steepest
descents minimization, or even a bit of (low temperature and/or cooling) MD.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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