> Thanks a lot for the mail. After going through your mail I have found
> that the heating was
> not in step. It suddenly increase system temperature from 0 to 198. Is
> there way to control temp in amber. I spend some time to search it but
> unable to find it. I know it in namd you can increase temp in step of
> some integers but namd is terrible in terms of parameters. I
> heat system for 200ps but still it is same. last traj output is also
> shown at the end.
See page 113 of the amber 8 manual, importantly the keywords TEMP0, VALUE1
and VALUE2. Also, take a look at the example MDIN file on page 168 - you
should be able to adapt this for your purposes..
All the best
Ross
/\
\/
|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Sun Mar 26 2006 - 06:10:18 PST
