: [gmx-users] Force constant for umbrella sampling potential
>
> Hello everyone,
>
> I would like to know does the harmonic biasing potential for running
> umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term
> incorporated into the force constant value that we sp
Hello everyone,
I would like to know does the harmonic biasing potential for running
umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term
incorporated into the force constant value that we specify?
On other words is the potential V=0.5*k(x-xo)^2 or V=k(x-xo)^2.
I am using Grossfie
Farzad Molani wrote:
Hi every body
I read a article that wrote 0.5in equation on gromacs.
please help me about determining of force constant and posistion in
umbrella sampling and in later simulation how do I change them.
There are good and bad ways to ask for help on mailing lists. So far,
y
Hi every body
I read a article that wrote 0.5in equation on gromacs.
please help me about determining of force constant and posistion in umbrella
sampling and in later simulation how do I change them.
-
Be a better friend, newshound, and know-it-all wit
Farzad,
The force constant is up to you to define in the .ppa file you create for
umbrella sampling.
I ask the question about the 0.5 term because I am using Grossfield¹s WHAM
algorithm and it assumes that the biasing potential used has a 0.5 in front,
but I know for example CHARMM does not includ
Hi dear
I think it has got 0.5 in equation.
U=0.5*K(r-b)2
but I dont knoe how do I get K please help me
dtmirij <[EMAIL PROTECTED]> wrote: Hello everyone,
I would like to know does the harmonic biasing potential for running
umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term
incor
Hello everyone,
I would like to know does the harmonic biasing potential for running
umbrella sampling in gromacs have a 0.5 in front or is the 0.5 term
incorporated into the force constant value that we specify?
On other words is the potential V=0.5*k(x-xo)^2 or V=k(x-xo)^2.
Thank you in advance
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