[gmx-users] (no subject)

Mark Abraham Mark.Abraham at anu.edu.au
Sun Nov 11 15:39:35 CET 2007

dongsheng zhang wrote:
> Hello,
> I have build my own FF for a copolomer. When I ran the program, I got KE 
> is NaN. I checked the output file trr. I found the initial forces of all 
> particles at frame 0 are infinite. Could anyone tell me why this 
> happened? Where I might make a mistake? Thank you in advance!

You could have made a mistake at every step. You should do some tutorial 
material, and get used to the mechanics *before* you attempt to define 
and use your own forcefields. Learn to walk before trying to run. Check 
out most of the wiki at http://wiki.gromacs.org


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