Dear all,
By respgen, I got the follow 2 respin file:
respin1:
----------------------
Resp charges for organic molecule
&cntrl
nmol = 1,
ihfree = 1,
ioutopt = 1,
&end
1.0
Resp charges for organic molecule
0 0
-----------------------
respin2:
-----------------------
Resp charges for organic molecule
&cntrl
nmol = 1,
ihfree = 1,
ioutopt = 1,
iqopt = 2,
qwt = 0.001,
&end
1.0
Resp charges for organic molecule
0 0
-----------------------
Since my original pdb is CYM_ZN and it contains a ZN
ion. For this reason, will you please tell me how can
I modify the respin1 and respin2 so that I can use
resp to get the respout file and the qout file?
As I know, if I use the above mentioned respin1 and
respin2 without any modification, I cannot get the
correct qout_stage1.
I am looking forward to getting your reply.
Best regards.
Fenghui Fan
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Received on Sun Nov 26 2006 - 06:07:41 PST
