AMBER Archive (2009)

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

From: Germain Vallverdu (germain.vallverdu_at_lcp.u-psud.fr)
Date: Wed Jun 03 2009 - 09:43:37 CDT

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 ?

Thanks

Germain

David A. Case a écrit :
> On Wed, Jun 03, 2009, Germain Vallverdu wrote:
>> I would like to add a restraint on a distance between, one atom and a
>> group of atoms. I know how to put any restraint on one ore more
>> distances angles dihedral ect but I do not understand the syntax for
>> group of atoms. The manual says that I have to put a negative values of
>> iat1. But what next ? How do I distinguish the two groups or one groups
>> and an atom ?
>
> There are some sample input files in Section 6.11.2 of the Users' Manual that
> illustrate how groups of atoms are defined. Look for restraints with negative
> entries for iat.
>
> ...dac
>
>
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-- 
Germain Vallverdu
Doctorant
Laboratoire de Chimie Physique
germain.vallverdu_at_lcp.u-psud.fr
PagePerso
01 69 15 30 38

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