VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Feb 20 2020 - 16:22:12 CST

Like I said before, VMD doesn't care and you can change the parameters and
settings any which way you choose. It is up to you whether you care and
what else is in your system and whether that is consistent with either
force field. You could just as well use CHARMM (that is what the atom type
name is taken from). Or even AIREBO, Tersoff, or ReaxFF (provided you
uncheck the fields to create bonds, angles, and dihedrals). VMD simply does
what you tell it to do and creates an input geometry. The science is up to
you.

Axel.

On Thu, Feb 20, 2020 at 5:12 PM Amir Afshar <amir.afshar3_at_gmail.com> wrote:

> Dear Axel,
>
> Thank you. I want to know does it matter if I apply Amber or OPLS force
> fields on carbon atoms of graphene sheets which are made by VMD?
>
> Best.
>
> On Thu, Feb 20, 2020 at 3:54 PM Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>
>>
>>
>> On Thu, Feb 20, 2020 at 4:47 PM Amir Afshar <amir.afshar3_at_gmail.com>
>> wrote:
>>
>>> Dear Axel,
>>>
>>> I built graphene sheets using nanotube builder in VMD. May you please
>>> let me know which force field was applied by default in the package to
>>> model the graphene sheets?
>>>
>>
>> none. VMD doesn't care in any way about force fields. The geometries are
>> built based on experimental data or rather the default settings are. You
>> can change them in any way you like.
>>
>> Thank you.
>>>
>>> best regards
>>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.