On 02/02/10 01:29, ABEL Stephane 175950 wrote:
Hi GMXusers
I am testing the parameters of CHARMM, it works fine for lipids and protein. This
is a great job, thanks to the devellopers But i would like to add some new
molecule for solvent (e.g. for TFE) The atom types of TFE are present in the
ffcharmm27bon.itp available in latest port (c32b1_release_1.1.zip, dowloaded
http://www.dbb.su.se/User:Bjelkmar/Ffcharmm), unfortunately several bonded
parameters (for example F3-CF3, CF3-CT2x, etc..) are missing in ffcharmm27bon.itp
file. So I need to convert the missing parameters into gromacs format. In website
(URL:http://www.gromacs.org/@api/deki/files/76/=charmm_to_gromacs.tgz), I have
found that several perl scripts exist for the conversion charmm--> gromacs.
The archive is corrupted so, I cannot unpacked the directory to obtain the files.
Where I can find these scripts
Emailed off-list. This package is now deprecated.
Mark
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