[gmx-developers] opls

Erik Lindahl lindahl at stanford.edu
Fri Aug 23 18:04:00 CEST 2002

Graham Smith wrote:
> Hi -
> when using ffopls, if you have an N-terminal PRO, then pdb2gmx 
> will insist on using the PRO options for the C-terminus as
> well as the N-terminus. Thus you end up with non-integer charge 
> (unless you use COOH) and everything eventually grinds to a halt. 

Ah, thanks. I have no idea why, but it shouldn't be too difficult to
fix :-)



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