[gmx-users] LJ potential

[Amir Marcovitz]

Be careful if you are going to change the parameter to zero , because there
is a combination rule that defines the usage of C6 and C12. and this
combination rule is defined in the *.itp file

On Mon, Sep 27, 2010 at 8:34 PM, <nishap.patel at utoronto.ca> wrote:

> How can I do that using OPLSAA, because in the nb.itp file the values are
> for sigma/epsilon? Can I change C6=0 in the code file?
>
>
> Quoting David van der Spoel <spoel at xray.bmc.uu.se>:
>
>  On 2010-09-27 18.37, nishap.patel at utoronto.ca wrote:
>>
>>> Hello,
>>>
>>> Is there a way to turn off the 6-term in LJ 6-12 potential?
>>>
>>> -Nisha P.
>>>
>>>  Set the parameters to zero?
>>
>> --
>> David van der Spoel, Ph.D., Professor of Biology
>> Dept. of Cell & Molec. Biol., Uppsala University.
>> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
>> --
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the www
>> interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>
>
>
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use thewww interface
> or send it to gmx-users-request at gromacs.org.
>
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101002/b3fa01d5/attachment.html>