Dear all,
I am running a MD simulation, which stops after 6ns
run with an error saying:
t = 6825.932 ps: Water molecule starting at atom 19637
can not be settled.
Check for bad contacts and/or reduce the
timestep.Wrote pdb files with previous and current
coordinates
How does one proceed from here? Is removing the single
water molecule a solution? In that case wouldn't there
be a conflict between the number of atoms of previous
trr file and the new one being made?
Thanks in advance,
Ragothaman
__________________________________________________________
Yahoo! India Answers: Share what you know. Learn something new
http://in.answers.yahoo.com/
_______________________________________________
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
