AMBER Archive (2006)

Subject: RE: AMBER: heating system

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Mar 24 2006 - 11:29:32 CST

> 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

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|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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