R: RE: [gmx-users] Mixed solvents

[luigi.burgi at virgilio.it]

>... furthermore ... - please note that the PRODRG server actually 
already
>does this - the molecule you see rotating after your server 
run *IS*
>actually minimized with GROMACS in vacuum. I.e. PRODRG uses 
GROMACS for
>Zcoordinate generation. Thus - if your molecule "explodes" 
it more likely
>has to do something with your input into gmx, rather 
than the topology -
>you would have seen it "exploding" on the PRODRG 
server otherwise!

Indeed gromacs has no problems as long as the 
taurine is alone in vacuum or in water.
The problem only shows up when 
i run the protein in water + taurines.

Thank you,
Luigi

CCG
Dept. 
CFE 
University of Milan