[gmx-users] CHARMM forcefield
simon sham
ssham44 at yahoo.com
Wed Jun 15 23:04:27 CEST 2011
Hi,
I have two questions about using the charmm force field.
1. Do we still need to use the two perl scripts, convert_charmm_ to_gromacs.pl and fix_top_for_charmm.pl?
2. I got the following note when I tried to do energy minim. with grompp:
NOTE 1 [file topol.top]:
The largest charge group contains 12 atoms.
Since atoms only see each other when the centers of geometry of the charge
groups they belong to are within the cut-off distance, too large charge
groups can lead to serious cut-off artifacts.
For efficiency and accuracy, charge group should consist of a few atoms.
For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.
Is this a problem?
Thanks for your insight!
Simon
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110615/ab890a45/attachment.html>
More information about the gromacs.org_gmx-users
mailing list