Dear Mark, Thank you for your reply. I have used gromacs before. In fact, I have built this FF before, and using it successfully. My old computer was crashed, so I need to do it again. The potential energies looked fine in the md.log. Even I turn off all potentials. I still get the initial foce = nan. Could you please give me any suggest about it?
Thanks! Dongsheng -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Mark Abraham Sent: Sunday, November 11, 2007 8:40 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] (no subject) 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 Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
