AMBER Archive (2009)

Subject: Re: [AMBER] Distance restraints between groups of atoms

From: David A. Case (
Date: Wed Jun 03 2009 - 11:32:33 CDT

On Wed, Jun 03, 2009, Germain Vallverdu wrote:

> Following your exemple I wrote a rst file which should work. But I have
> more than 200 atoms.
> Thus I have two questions : Why the group length is limited to 200 atoms ?
> In the source file of nmr_calls.f90 I saw the parameter imaxgr which is
> limited to 200 and seems to control the number of atoms.
> Can I just change this parameter or is it other variables which are
> linked to it ?

You can probably change it, but I'd be pretty suspicous of groups that require
more than 200 atoms -- the constraint force will be so diffuse that it may not
do what you want it to do. I'd recommend seeing if you can formulate your
constaint to refer to as few atoms as possible.


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