AMBER Archive (2003)

Subject: Re: AMBER: altering mass in .top file

From: Pascal Bonnet (pascal.bonnet_at_man.ac.uk)
Date: Thu Sep 11 2003 - 05:05:15 CDT

Hi Hagop,

Create a frcmod file with your new parameters, and load it in LEAP with the command loadAmberParams. (see the manual page 52).
There is an example of the frcmod file in AMBER 7 manual, page 73.
Hope it helps
Pascal

Dr. Pascal BONNET
School of Pharmacy and Pharmaceutical Sciences
University of Manchester
Oxford Road, Manchester
 M13 9PL, U.K.
 Tel: (+44) (0)161 275 2431

*********** REPLY SEPARATOR ***********

On 11/09/2003 at 11:07 hagop demirdjian wrote:

>Hello all,
>
>I want to run a simulation with a fake HF where the Hydrogen mass is
>half its real mass.
>
>I would like to know if modifying its mass in the top file is enough or
>if there is another hidden flag that should be altered.
>
>Thank you,
>Hagop
>
>
>
>
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