On 18/05/2012 2:52 AM, francesco oteri wrote:
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 <http://convert_charmm_to_gromacs.pl> contained in the file charmm_to_gromacs.tgz (http://www.gromacs.org/@api/deki/files/76/=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 dihedrals - 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This assumption is no longer valid, is it?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?


Correct, but with the inclusion of native CHARMM27 in GROMACS, I have had no reason to upgrade these conversion scripts to support function type 9.

Mark
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