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.abra...@anu.edu.au
<mailto:mark.abra...@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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