Hi amber users.
I have a problem when I trying to define an atom type in the parm99.dat
and leaprc.ff99SB.
Amber not read the atom type that I defined, so I have problems like this
(for example):
Building topology.
Building atom parameters.
Building bond parameters.
Could not find bond parameter for: SH - SH
Could not find bond parameter for: SH - SH
Building angle parameters.
Could not find angle parameter: HS - SH - SH
Could not find angle parameter: HS - SH - SH
Could not find angle parameter: SH - SH - 2C
Could not find angle parameter: SH - SH - HS
Could not find angle parameter: SH - SH - 2C
Could not find angle parameter: SH - SH - HS
Could not find angle parameter: 2C - SH - SH
Could not find angle parameter: 2C - SH - SH
I want to define a carbon binding to hydrogen like "CH" and a carbon
binding to two CH atoms and a OH. I tried define it in the files but it
doesn't work. So i can't bulding topology files.
Anybody can help me please??
Best regards
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Received on Wed Oct 08 2014 - 08:00:03 PDT
