AMBER Archive (2006)

Subject: AMBER: parameter loading problem

From: Lihua Wang (lhw_at_broyde.nyu.edu)
Date: Thu Feb 02 2006 - 15:01:51 CST


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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu