wrote:
MyLinkka wrote:
Hi Justin,
Thanks for your answer!
As far as I understood, the virial expression of pressure has two parts,
the kinetic energy contribution and the potential energy contribution. Even when
temperature is undefined or zero, the product of pair force and distance between
atoms
that Gromacs is not doing this task. Thanks!
Ting Li
On 12/25/2010 3:41 PM, Justin A. Lemkul wrote:
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
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.abra...@anu.edu.au
mailto:mark.abra...@anu.edu.au wrote:
On 24/12/2010 5:17 AM, MyLinkka wrote:
Does anybody
find the solution after a quick browsing the manual.
I'm sorry that I do not intend to spend too much time on learning Gromacs.
Thank you for understanding!
Ting
On 12/23/2010 10:36 PM, Mark Abraham wrote:
On 24/12/2010 5:17 AM, MyLinkka wrote:
Does anybody know if it is possible
Does anybody know if it is possible to optimize the box size during an
energy minimization in Gromacs?
Can I make pressure coupling if it's possible?
Is there a workaround if there is no direct way?
Thanks!
Ting
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