[gmx-users] perl scripts to convert CHARMM ff in GROMACS

ABEL Stephane 175950 Stephane.ABEL at cea.fr
Mon Feb 1 15:29:11 CET 2010

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

Thanks in advance for your help


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