[gmx-users] Including pH in Your run...

Kamil Tamiola kamilt at ibmb.uni.wroc.pl
Sat Jan 31 18:49:01 CET 2004

Hi Gromacs Community...!

I've been working on an additional module for Gromacs which will be able to add protons to your 
periodic box and predict effects of protonation on protein (depending on Ka of amino acids) - calculate 
pI of polipeptide (I have to discuss my method with other people from my University  ) . 
I'll relase the beta version of this module at the very beginning  of the March... I hope it will work properly.

Best regards !!!

Kamil Tamiola
Univeristy of Wroclaw

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