AMBER: parameter loading problem

From: Lihua Wang <lhw.broyde.nyu.edu>
Date: Thu, 2 Feb 2006 16:01:51 -0500

Hi All,

I encountered a parameter loading problem with tleap/xleap.
I have customized CK-N2 bond parameter which I put with other added
parameters in a file in my home directory. I loaded the
$AMBERHOME/dat/leap/parm/parm99.dat
$AMBERHOME/dat/leap/parm/frcmod.ff03
and then my own parameter file with leap. Then I did:

x = loadpdb mystructure.pdb
saveamberparm x mystructure.top mystructure.crd

but tleap reports that parameter was not saved.

However, if I simply put the CK-N2 parameter in the parm99.dat or
frcmod.ff03, the parameter file can be saved properly.

This occurs ONLY to the CK-N2 parameter. Other customized parameters can
be correctly loaded from the file in my home directory.

Did anybody have this kind of problem? Is there something special about
CK-N2?

Thanks for your attention.

Lihua Wang
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Received on Fri Feb 03 2006 - 06:10:09 PST
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