[gmx-users] Including pH in Your run...
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 !!!
Univeristy of Wroclaw
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