[gmx-users] Making small molecule topology files

David van der Spoel spoel at xray.bmc.uu.se
Sat Sep 2 10:01:04 CEST 2006

Arthur Roberts wrote:
> Hi, all,
>      I would like to make a small molecule using the
> OPLSAA force field.  Is there a simple way to do it
> (i.e. a program that makes the topology file) or do I
> have to manually type the OPLSAA topology file?

you can use prodrg for a start, or use the x2top version that is in 3.3 cvs.
> Thank you in advance,
> Art
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se

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