[gmx-developers] opls

[Erik Lindahl]

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 :-)

Cheers,

Erik