AMBER Archive (2006)

Subject: AMBER: respin file

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
Date: Sat Nov 25 2006 - 16:23:46 CST

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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