[gmx-users] pdb to tpr !
spoel at xray.bmc.uu.se
Tue Jul 8 08:51:01 CEST 2003
On Tue, 2003-07-08 at 21:08, Swetha Vijayakrishan wrote:
> hello all,
> i need to convert a pdb file to the tpr format.
> i thought i should go about doing it by first converting it to a top file
> by "x2top" and then converting the top to tpr by the "grompp" command.
You want to use pdb2gmx (see tutorial). x2top is only for weird
molecules and requires lots of manual intervention to make work.
Charmm force field is not the same as gromos. This will not affect your
analysis of e.g. structural things.
Do you have a tool for reading charmm trajectories?
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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