[gmx-users] buckingham potentials

[sreelakshmi ramesh]

Dear justin,
                 I am sorry the file is ffG43a1nb.itp.It was a typing
mistake.

On Wed, Dec 22, 2010 at 9:26 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Justin A. Lemkul wrote:
>
>>
>>
>> sreelakshmi ramesh wrote:
>>
>>> I am using gromos force field fotr my work and This force field's files
>>> come filled
>>>  with LJ  functions and now if i want to work with buckingham potential i
>>> changed in default section of force field ffG34a21.itp file but it gives me
>>> the follwing errors
>>>
>>>
>>> ERROR 77 [file ffgmxnb.itp, line 144]:
>>>  Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)
>>>
>>>
> I should also add that if you think you're using Gromos96 (although from
> "ffG34a21.itp" it's not at all clear to me that you're using any legitimate
> form of it - 43A1? 43A2? something else?), you're not.  The "ffgmx" force
> field is a modified form of Gromos87 that is antiquated and should not be
> used for new simulations, as described in detail in the manual.
>
> -Justin
>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
> --
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101222/5905f113/attachment.html>