Hello:
With pmemd amber10, instead of restraining OE2 of glutamate
Keep OE2 of GLU 814 restrained
32.0
FIND
OE2 * * *
SEARCH
RES 814
END
I would like to protonate glutamate to get glutamic acid and
restraining the acidic proton HE2 (because it is this proton that
coordinates a ligand)
Keep HE2 of GLH 814 restrained
32.0
FIND
OE2 * * *
SEARCH
RES 814
END
I am confused about the possibility of doing that for protons in pmemd
(or sander as well). Otherwise, glutamate can't act as a ligand of a
negatively charged unit.
Thanks for advice.
francesco pietra
I would like to restrain the acidic proton of glutamic acid
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Received on Wed Feb 16 2011 - 10:30:06 PST
