[gmx-users] PRODRG warning

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 16 15:55:41 CET 2002

On Wed, 16 Jan 2002, Daan van Aalten wrote:

>???? I am confused now. You should feed the PRODRG output GMX topology
>*AND* PRODRG output PDB file into GMX? How else would GMX be able to
>correlate atom names in the topology with atom names in the PDB file?

that pdb file still misses the residue number which confuses prodrg.
Furthermore the output force constants are in kcal and Angstrom rather 
than kJ and nm.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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