Originally Posted By: rmv

[...]
Also, I believe patch processing may be a weakness of the above Python script; charges are often changed in patches, e.g. taking the charge from atom SG of cysteine would be wrong if the DISUlfide patch has been applied. The problem is that there is no direct record in the PSF of any patches that have been used. I'm also aware of a situation where a PRES in a new parameter release added an improper torsion which had been omitted; the Python script does not appear to check for these types of changes at all.
[...]


Aiii right.

Since I never stumbled upon these cases I totally neglected them.

But as you said, since there is no record for a patch in the PSF this most likely can't be catched by my script :-(

Thanks,
Bjoern

Last edited by blubbi; 08/26/10 09:46 AM.