AMBER Archive (2005)

Subject: Re: AMBER: Restrained-MD

From: David A. Case (case_at_scripps.edu)
Date: Mon Jun 13 2005 - 18:10:00 CDT

On Tue, Jun 14, 2005, Ananda Rama Krishnan Selvaraj wrote:

> i am doing MD simulation for organic molecules (each
> molecule contains 102 atoms) with restraints..i am getting the following
> error. could anyone inform the reason for this error.,
>
> Unit 10 Error on OPEN: refc

When you set ntr=1 to ask for restaints, you also have to give sander the
"-ref" flag to tell it where to find the coordinates that are used in the
restraints. This is often (but is not necessarily) the same file as the input
coordinates.

...good luck...dac

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