Dear Sir,
I have tried dynamics on acetic acid.
Same, I optimised with HF/6-31G* and then esp calc. After RESP
derivisation of charges with antechamber.I can run minimisation and
dynamics successfully. Trajectory shows
normal behaviour of COOH..
I used same input files( of acetic acid minimisation ) for my
ligand dynamics also. Again ********* error indicating of
carboxylic acid atoms.
here is min1 input (same for acetic acid and ligand dynamics in dcm):
initial minimization solvent DCM
&cntrl
imin = 1,
maxcyc = 2000,
ncyc = 1000,
ntb = 1,
ntr = 1,
cut = 8.0
ntc = 2, ntf = 2
/
hold
500.0
RES 1 3
END
END
below is my min2:(same for both dynamics)
whole system
&cntrl
imin = 1,
maxcyc = 2000,
ncyc = 1000,
ntb = 1,
cut = 8.0
/
Please help to sort it out
thanks and regards;
JIomm
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Received on Wed Dec 09 2009 - 09:00:03 PST
