[gmx-users] On dihedral type for CHARMM
Mark.Abraham at anu.edu.au
Sun Apr 10 08:25:01 CEST 2011
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).
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