Dear AMBER usersI have created a new nitrogen atom to distinguish it from the others inside my molecule, I created my molecule.lib file, in which: "N" "NX" 0 1 131073 13 7 -0.374300And I created NX.frcmod file using the original Nitrogen parameters as following:
NX model (NX) ParametersMASS NX 14.01
NONB NX 1.8240 0.1700
During xleap step, I got the following error:+Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported+---Tried to superimpose torsions for: *-C1-N2-*+---
With Sp2 - Sp0+--- Sp0 probably means a new atom type is involved+--- which needs to be added via
addAtomTypes
I read some posted emails in AMBER archeive, this error is returned to the hybridization state of the new atoms are missing, I was wondering what kind of effects could be happened if I didn't specify the hybridization state of my new atoms?In general, what is the important of hybridization of atoms in AMBER forcefield?Thanks in advanceWilliam
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Received on Sun May 16 2010 - 08:30:03 PDT
