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

[Justin A. Lemkul]

MyLinkka wrote:
>   Yeah! Energy minimization with pressure coupling.
> Is this possible?
> 

No.  There are no velocities in EM, and hence no kinetic energy, no virial, and 
thus no pressure coupling.

-Justin

> 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
>>
>>
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> 

-- 
========================================

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

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