Dear Rainer,
Thankyou very much. I read the abstract of this paper and it says torsional
parameters fro alkanes have been updated. I do not have access to full
contents of this paper, so could not get it.
Thanks again.
Sulatha
On Wed, Feb 9, 2011 at 2:27 PM, Rainer Boeckmann <
rainer.boeckm...@b
Dear Sulatha,
these are probably the more recent parameters from
Price, M. L. P., D. Ostrovsky, and W. L. Jorgensen. 2001. Gas-phase and
liquid-state properties of
8esters, nitriles, and nitro compounds with the opls-aa force field. J. Comput.
Chem. 22:1340–
1352.
Best
Rainer
On Feb 9, 2011,
Dear Sulatha,
these are probably the more recent parameters from
Price, M. L. P., D. Ostrovsky, and W. L. Jorgensen. 2001. Gas-phase and
liquid-state properties of
8esters, nitriles, and nitro compounds with the opls-aa force field. J. Comput.
Chem. 22:1340–
1352.
Best
Rainer
On Feb 9, 2011
Sorry for not giving the manual version earlier. P. 63 of manual 4.0 is what
I am referring to. The equations relate to converting the OPLS torsional
parameters to RB parameters in GROMACS with the OPLS ff.
The equations are
C0 = V0+V2+0.5(V1+V3)
C1= 0.5(3 * V3-V1)
C2= -V2 + 4 * V4
C3= -2 * V3
C4=
On 9/02/2011 4:48 PM, sulatha M. S wrote:
I looked at the the paper published in 1999, ( Jorgensen et al JACS,
121, 20, 4831, 1999), the aliphatic torsional parameters are the same
as those from 1996. here are the values,
V1
V2
I looked at the the paper published in 1999, ( Jorgensen et al JACS, 121,
20, 4831, 1999), the aliphatic torsional parameters are the same as those
from 1996. here are the values,
V1
V2V3 (kcal/mol)
CT-CT-CT-CT 1.740
There is no error. The alkane dihedral parameters were updated in 1999, and
differ from those originally published in 1996.
Andrew
On Tue, Feb 8, 2011 at 5:20 AM, sulatha M. S wrote:
> Hi all,
>
> Hi
>
>
>
> I've converted the OPLS-AA torsional potential parameters for the
>
> alkane C-C-C-C (C
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