Hello Weihua,
although you added them to your frcmod file, leap still doesn't find the
types you added for the heme residue.
are you sure that NP,NO,CX are included via addatomtypes{} in your
leaprc.ff03? Maybe somebody added them to amber8 but then installed the
new version and didn't include the additional types there.
Do diff amber9/dat/leap/cmd/leaprc.ff03 amber8/dat/leap/cmd/leaprc.ff03
and see if there is a difference.
Also check if you also added van der waals parameters for the new types.
Regards,
Thomas
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Received on Sun Jun 18 2006 - 06:07:08 PDT
