[gmx-users] Optimization of the box size during an energy minimization?

[MyLinkka]

Yeah! Energy minimization with pressure coupling.
Is this possible?

Ting


On 12/24/2010 5:04 AM, Terry wrote:
>
>
> On Fri, Dec 24, 2010 at 5:36 AM, Mark Abraham <Mark.Abraham at anu.edu.au <mailto:Mark.Abraham at anu.edu.au>> wrote:
>
>     On 24/12/2010 5:17 AM, MyLinkka wrote:
>>
>>
>>           Does anybody know if it is possible to optimize the box size during an energy minimization in Gromacs?
>>
>
>     Optimize for what criterion?
>
>
>>     Can I make pressure coupling if it's possible?
>
>
> Do you mean  energy minimization with pressure coupling?
>
> Terry
>
>
>     Sure, that's in the manual and covered in tutorials.
>
>     Mark
>
>
>>     Is there a workaround if there is no direct way?
>>
>>     Thanks!
>>
>>     Ting
>
>
>     --
>     gmx-users mailing list gmx-users at gromacs.org <mailto: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 <mailto: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/20101225/a5f5f154/attachment.html>