[gmx-users] charm in gromacs
francesco.oteri at gmail.com
Thu May 17 18:52:01 CEST 2012
Dear gromacs users,
I am trying to port a set of charm parameter in gromacs.
I am using the script convert_charmm_to_gromacs.pl contained in the
file charmm_to_gromacs.tgz (
Regarding dihedrals, the entry regarding the file says that pdb2gmx cannot
"generate multiple periodic dihedral functions such as CHARMM uses for some
these must be converted to Ryckaert-Bellemans functions, i.e. expressed as
a cosine power expansion"
This assumption is no longer valid, is it?
As far as I know, infact, now gromacs support multiple periodic function
(funtion 9), is it?
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