AMBER Archive (2008)

Subject: Re: AMBER: increasing temperature smoothly

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Fri Sep 19 2008 - 11:49:46 CDT

On Fri, Sep 19, 2008, Germain Vallverdu wrote:

>
> I would like to know if the following input will do what I want. I would
> like to start a simulation with temp0=100K and in the first 20000 steps,
> I would like temp0 increase linearly from 100K to 300K and then keep the
> value of 300K for the remainder of the run.

When ntr=1, we recommend you use the restraint_wt and restraintmask
variable (in the &cntrl namelist) to specify what is restrained. If you
do use the old "group" input, I think it needs to come *last* in the
input file, after the varying conditions namelists. See section 2.5 of
the Amber10 manual (or equivalent in earlier versions).

Your sample input had the group information in the wrong location.

...dac

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