AMBER: respin file

From: Fenghui Fan <fenghui_fan.yahoo.com>
Date: Sat, 25 Nov 2006 14:23:46 -0800 (PST)

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
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