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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Feb 1 15:54:13 CET 2010

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.


More information about the gromacs.org_gmx-users mailing list