[gmx-users] charm in gromacs
Mark.Abraham at anu.edu.au
Fri May 18 08:23:23 CEST 2012
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 This assumption is no longer valid, is it?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
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