Re: [gmx-users] Regarding calculation of Lennard-Jones potential

[Erik Marklund]

Dear Dilip,

The LJ parameters are present in the topology file and the force-field files 
included within. So no need to calculate anything, just to locate them in said 
files.

Kind regards,
Erik
__
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.markl...@kemi.uu.se

On 18 Sep 2017, at 05:42, Dilip H N 
> wrote:

Hello,
I have a simulation mixture of aminoacid (eg., glycine) with water and
cosolvent. I want to calculate Lennard-Jones Parameters of the all atom
types. How can i calculate it...??

Can it be done with commands, or any other method..??
Any suggestions are appreciated...

Thank you..

--
With Best Regards,

DILIP.H.N
Ph.D Student



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Re: [gmx-users] Regarding calculation of Lennard-Jones potential

[Tushar Ranjan Moharana]

You can do that by g_energy (or gmx energy). but before that you have to
create separate energy group and mention in .mdp file prior to md run. or
you can rerun the trajectory with above changes.

-- 
Tushar Ranjan Moharana
B. Tech, NIT Warangal
Ph D Student, CCMB
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[gmx-users] Regarding calculation of Lennard-Jones potential

[Dilip H N]

Hello,
I have a simulation mixture of aminoacid (eg., glycine) with water and
cosolvent. I want to calculate Lennard-Jones Parameters of the all atom
types. How can i calculate it...??

Can it be done with commands, or any other method..??
Any suggestions are appreciated...

Thank you..

-- 
With Best Regards,

DILIP.H.N
Ph.D Student



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