VMD-L Mailing List
From: Karol Kaszuba (karol.kaszuba_at_moskit.uwm.edu.pl)
Date: Mon Dec 03 2007 - 06:41:24 CST
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Hello,
I am not sure if I uderstand everything correctly so I would like
to ask for an advice.
I optimized in Gaussian 03 my ligand.
I loaded log file by QM plugin.
I checked the internal coordinates -> picture:
http://www.uwm.edu.pl/kfib/badania/QM_job_internal_coordinates.png
For each dihedral I found 4 parameters, for example: dihedral D1:
0.6 0.716 2 180.00
In CHARMM parameter file I found only three values which describe dihedrals:
DIHEDRALS:
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees,
and here is my question: which value is my force constant - Kchi: 0.6 or
0.716 - probably 0.716 - correct ?
I am using VMD 1.8.6
Thank you in advance,
Regards,
Karol
P.S.
The error which I reported previously "gaussinan_log_file_error_can't use
empty string as operand of " was not an error - my mistake - I am sorry.
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