On 6/18/13 11:39 AM, Steven Neumann wrote:
On Mon, Jun 10, 2013 at 1:22 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 6/10/13 5:16 AM, Steven Neumann wrote:
Thank you.
Do you know whether it is possible to use the 5th order polynomial for
angles in Gromacs? I know I can use tables but wish to fit my data into
such a function.
Nothing in the manual seems to suggest that such a form is supported.
-Justin
Would that be difficult to implement it into the code?
No idea, but "difficult" also depends on your coding expertise.
-Justin
On Wed, Jun 5, 2013 at 5:55 PM, Justin Lemkul <jalem...@vt.edu> wrote:
On 6/5/13 8:40 AM, Steven Neumann wrote:
Dear Gmx Users,
I wish to use quartic angle potential and specify all constants. I know
it
is a function 6 of [ angles ] but do not know how to place my polynomial
constants?
As table 5.5 in the manual indicates, list the equilibrium angle
followed
by all of the constants, in order.
-Justin
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==============================**==========
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
==============================**==========
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========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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