Ramachandran G wrote:
Hi gmx-users,
I would like to know the units conversion of epsilon, sigma (from
non-bonded, Van der Waal interaction) from Charmm or MOIL to gromacs.
Thank you.
My guess would be that each of the respective manuals would discuss whatever
unit conventions are
I understood from the gromacs manual the units for epsilon and sigma are
KJ/mol and nm and the corresponding units in MOIL Kcal/mol and Angstom. But
when i checked for some atoms, the epsilon values are not matching. i.e.,
for example i took the value of epsilon value of S from gromacs 1.8828 and
Ramachandran G wrote:
I understood from the gromacs manual the units for epsilon and sigma are
KJ/mol and nm and the corresponding units in MOIL Kcal/mol and Angstom.
But when i checked for some atoms, the epsilon values are not matching.
i.e., for example i took the value of epsilon value
Thank you Justin,
You are right i am not comparing the same force field.
But i am still curious to know the conversion factor for epsilon from
MOIL to gromacs(charmm)force field.
i.e., for sulfur epsilon value of 0.25 to 1.8828. Thank you.
with regards,
Rama
On Fri, Sep 17, 2010 at 5:21
Ramachandran G wrote:
Thank you Justin,
You are right i am not comparing the same force field.
But i am still curious to know the conversion factor for epsilon from
MOIL to gromacs(charmm)force field.
i.e., for sulfur epsilon value of 0.25 to 1.8828. Thank you.
If you are not
Thank you for your clarification.
Rama
On Fri, Sep 17, 2010 at 5:49 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Ramachandran G wrote:
Thank you Justin,
You are right i am not comparing the same force field.
But i am still curious to know the conversion factor for epsilon from
MOIL
6 matches
Mail list logo