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
