On Jun 12, 2009, at 4:27 AM, lammps lammps wrote:
When I use CG martini force field to do simulation, and use the
example of Martini website.
There are many warnings when grompp the mdp file:
--------------
WARNING 4 [file mem16.top, line 41]:
For proper thermostat integration tau_t (0.1) should be more than an
order of magnitude larger than delta_t (0.02)
-------------
After running long time, a fatal error appears:
Fatal error:
1 of the 13956 bonded interactions could not be calculated because
some atoms involved moved further apart than the multi-body cut-off
distance (1.2 nm) or the two-body cut-off distance (1.2 nm), see
option -rdd, for pairs and tabulated bonds also see option -ddcheck
See what -rdd is for as suggested by Justin, a value of 1.4/1.5
is generally helping solving this problem.
What does it matter?
Thanks in advance
--
wende
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
