[gmx-users] unit conversions

2010-09-17 Thread Ramachandran G
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. with regards, Rama -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please

Re: [gmx-users] unit conversions

2010-09-17 Thread Justin A. Lemkul
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

Re: [gmx-users] unit conversions

2010-09-17 Thread Ramachandran G
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

Re: [gmx-users] unit conversions

2010-09-17 Thread Justin A. Lemkul
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

Re: [gmx-users] unit conversions

2010-09-17 Thread Ramachandran G
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

Re: [gmx-users] unit conversions

2010-09-17 Thread Justin A. Lemkul
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

Re: [gmx-users] unit conversions

2010-09-17 Thread Ramachandran G
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