Hello all,
I'm wondering if it's possible to use tables to simulate a z-dependent 12-3
potential. I'd have the following function:
V(z) = C12/(z-z0)^12 - C3/(z-z0)^3
and I'm trying to construct a table to match. Any hints to get me started
would be greatly appreciated.
Thank you!
Olivia
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On 2011-11-26 15:58, Olivia Waring wrote:
Hello all,
I'm wondering if it's possible to use tables to simulate a z-dependent
12-3 potential. I'd have the following function:
V(z) = C12/(z-z0)^12 - C3/(z-z0)^3
and I'm trying to construct a table to match. Any hints to get me
started would be
Thanks David! That helped a lot. I'm now trying to use the walls feature
with a user-defined potential. My mdp file is shown below:
title = Alkanethiol SAM MD
; Run parameters
integrator = md; leap-frog integrator
nsteps = 50; 2 * 50 = 1000 ps,
On 2011-11-26 21:01, Olivia Waring wrote:
Thanks David! That helped a lot. I'm now trying to use the walls feature
with a user-defined potential. My mdp file is shown below:
title = Alkanethiol SAM MD
; Run parameters
integrator = md; leap-frog integrator
nsteps
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