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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Received on Thu Sep 11 2003 - 11:53:00 PDT
