[gmx-users] Table.xvg

[leafyoung81-group at yahoo.com]

Hi, Zhang
 
It is hard to figure out what you mean exactly. TIP4P is a water model, not a water-water interaction type (though it implies it). If you would like to specify different table for different interactions between groups, you may use, what I have mentioned early, energygrp_table.
 
E.g.
energygrp_table     =  Centers Centers Centers Tails Tails Tails
 
Three groups so I used three types of interaction and supply three files
table_Centers_Centers.xvg
table_Centers_Tails.xvg
table_Tails_Tails.xvg
 
Yang Ye

----- Original Message ----
From: Junfang.Zhang at csiro.au
To: gmx-users at gromacs.org
Sent: Wednesday, January 04, 2006 12:05:06 PM
Subject: RE: [gmx-users] Table.xvg


Dear Gromacs users,


Could you possibly let me know how to
Generate different user defined potential table (table.xvg) for
different interactions? For example, if I choose TIP4p for water and
water interactions, but other user defined function for water-methane?


Thanks,

Junfang
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