[gmx-developers] other atoms in pyrrole rings
lpulagam at uos.de
Fri Sep 26 12:21:39 CEST 2003
Dear gromacs developers,
Thank you for suggesting me to use ffoplssa forcefield. In ffoplassa
forcefield there is no atom type specifically for porphyrine ring (for ex:CHE
type in ffgmx). But there are atom types for pyrrole rings. As the porphyrine
came from pyrrole ring, I would like to use pyrrole atom types. For pyrrole
atoms types also there are only two types are mentioned (other than
hydrogens), N , C2 and C3. In atom types there is no information about the C1
and c4 of pyrrole ring . Can i use normal alkane and alkene type carbons
types for c4 and c1.
i hope you can help me.
thank you very much
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