Dear all,
I am a new user of Amber. A lysine molecule was mutated to a dummy
molecule, and I organized the out file as :
MASS
....
BOND
....
ANGLE
.....
DIHE
X-DT-DT-X 9 1.40 0.0 3.0
....
WHen I used "saveamberparmpert " command, the message displayed :
****Proper torsion paramter is missing****
atom names : HB3-CB-CG-HG3
atom types : HC-CT-CT-HC =pert=> DH-DT-DT-DH
please add a dummy parameter of multiplicity 3
for the pert types to your parameter set.
-e.g. DH-DT-DT-DH 1 0.0 0.3.
(This is because multiple torsional potentials may apply to a
single torsion, and each is perturbed individually in gibbs.)
Who could tell me how to solve it. Thank you very much for your help.
Jiang
yjjiang_at_mail.shcnc.ac.cn
2002-04-21
Received on Sat Apr 20 2002 - 20:20:44 PDT
