[gmx-users] charges in .gro

[Erik Lindahl]

Hi Daan,

> My issue was more with people claiming something doesn't work
> without providing any evidence. For instance, last week someone  
> claimed
> PRODRG produces puckered phenyl rings, but when asked for their input
> coordinates the reply was nothing but silence.

I agree completely with that. And I really want to stress that I  
don't consider the ion as a "example of something ProDRG does bad",  
but rather that it was a very special case I should have mailed you  
months ago when I first ran into it - sorry if it sounded as criticism!

> We are committed to providing this program/server to help others do  
> their
> projects - we can only improve it if we get constructive feedback.

Cheers,

Erik
-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>     Backup address:  
<erik.lindahl at gmail.com>
Assistant Professor, Computational Structural Biology
Stockholm Bioinformatics Center, Stockholm University, SE 106 91  
Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214