[gmx-users] Problems about sigma & epsilon to C6 & C12 LJ-parameters conversion
james.zhangj at gmail.com
Sun Jul 15 17:22:51 CEST 2007
>From equation 5.3 page 88, I think rule 1 and 3 are equivalent if you
convert the parameters.
I am sorry. What's the different between rule 1 and 3?
I think C6/C12 are used in rule 1 and sigma/epsilon are used in rule 3. But
if you convert sigma/epsilon to C6/C12, these two should be equivalent.
I am confused. Can I convert sigma/epsilon to C6/C12 if I want to use gmx
force field instead of OPLS ?
On 7/15/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> james zhang wrote:
> > I used rule 3 for ffopls rule 1 for ffgmx.
> please read the manual.these combination rules are not equivalent.
> there is also combination rule 2, see 5.3.3
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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Department of Mechanical and Chemical Engineering
North Carolina Agricultural and Technical State University
1601 East Market Street
Greensboro, NC 27411
jzhang at ncat.edu or james.zhangj at gmail.com
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