Dear all,
I have a organic molecule to be perturbed.
I have completed the process:saveamberparm. When I use "saveamberparmpert",there is many proper torsion parameters missed.I feel something confused as followed:
***Proper torsion parameers missing ***
atom names:C12-C11-C10-C13
atom types: c3-c3-c3-c2 =pert=> c3-c3-c3-c3
Please add a dummy parameter of multiplicity 1
for the no-pert types to your parameter set.
-e.g. c3-c3-c3-c2 1 0.0 0. 1.
At the same time ,it also advises to add a dummy parameter of multiplicity 2 as:
atom names:C12-C11-C10-C13
atom types: c3-c3-c3-c2 =pert=> c3-c3-c3-c3
Please add a dummy parameter of multiplicity 2
for the no-pert types to your parameter set.
-e.g. c3-c3-c3-c2 1 0.0 0. 2.
While I think the PN parameter of torsion x -c3-c3-x should be 3.
So why it advise 1 and 2 for PN that is conflictory and why it is not 3.
further,why it's dummy parameter and what's the effection of the system.
Thank you very much
sxzheng
Received on Thu Oct 10 2002 - 00:55:15 PDT
