On 10/04/2011 4:12 PM, Mr Bernard Ramos wrote:
Hi everyone!
I am currently studying CHARMM ff and I have a question on the
functional type of the CHARMM dihedral. On the ffbonded.itp, the
function type for CHARMM dihedrals is 9. However, this functional type
is not listed on Table 5.5 of the manual. I read that there are 9
supported functional types for dihedrals. Am I correct to assume that
func=9is for the CHARMM dihedrals.
I suspect your manual version is not up-to-date. The latest manual
release(s) have dihedral type 9 (which is the same as 1, but you can
have multiple of them in a [dihedraltypes] section).
Mark
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