AMBER Archive (2009)

Subject: [AMBER] generalized distance restraint

From: Rausch, Felix (frausch_at_ipb-halle.de)
Date: Mon Mar 09 2009 - 08:48:01 CDT

Dear amber users,

I already started some Steered MD caclulations. Since I cant get the
makeDIST_RST program work properly I generated the REST-files by hand. They
look like the following:

 &rst iat=4676, 1583 r2=3.792, rk2=50, r2a=1.00,
 /

Now i want to set up a calculation with 2 constraints at the same time,
something like "Decrease distance between atoms A and B while increasing
distance between atoms C and D". I read in the manual that this is possible
by the use of a generalized distance restraint constraint.

Is there anybody who already set up such a job who can maybe help me
generating a REST-file for this task? Despite reading the manual, im not sure
how to modify my REST-file to set the right parameters.

Thanks in advance,
Felix Rausch

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