Dear amber users
I am trying to calculate the charges for one organic molecule wich looks
like this:
H H
| |
O H O C = C
|| | | / \
H-O(*)-C-C-N-S-C C-H
| | \\ //
H O C - C CH3
/ \ /
H-C C-N
\\ // \
C - C CH3
| |
H H
I am using the RESP metodology with 5 different conformations. I make
charge restriction for the H in the carboxilic group, and I set multiple
molecule atom equivalencing
for the rest of the molecule atoms .
I find that the charge on the O(*) of the carboxilic group is extremely
low ( -0.086) compared to that obtained with DFT calculations (-0.732)
and with that one obtained with antechamber for a single conformation (
(-0.683)
Can someone explain me why I get such a small charge when I use the RESP
metodology?
And is there any way to use different conformations to create the
file.prep with antechamber in a similar way that it is done using the
RESP metodology?
Thanks in advance
Itzi
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Received on Tue Nov 25 2003 - 08:53:01 PST
