LAMMPS and NanoEngineer

[prakhar gupta]

Hello Everyone

Is there any feature in NANOENGINNER that a data file from NANOENGINEER can be used in LAMMPS?

--
Prakhar Gupta

Research Associate
Faculty of Engineering

Dayalbagh Educational Institute (DEI),Agra

India

www.dei.ac.in

[Bruce Allen]

Not directly.

Either nanoengineer must be modified to feed LAMMPS or LAMMPS must be modified to read MMP files
with the necessary force field data.

[prakhar gupta]

Do you have any idea of modification?

[Bruce Allen]

It would be a significant effort. NanoEngineer-1 does not have the capability to build an MD cell nor does it have the detailed information within it for the force fields required. This is why I wrote modifications to NanoEngineer-1 to allow me to draw molecules and type the atoms, to PACKMOL to build an MD cell containing many molecules with typed atoms and the modifications to msi2lmp in order to generate a LAMMPS Geometry Input File.

My project site is: https://sourceforge.net/projects/moleculardynami/


I think using multiple applications works well for now. In the future I may integrate all the software. If I had funding this could be a commercial
project - in terms of size and complexity.

-Bruce

[prakhar gupta]

Thanks...certainly i was searching direct method..

>>>> *Prakhar Gupta
>>>>
>>>> *
>>>> *Research Associate*
>>>> *Faculty of Engineering*
>>>> *Dayalbagh Educational Institute (DEI),Agra*
>>>> *India*
>>>> *
>>>> *
>>>> *www.dei.ac.in*
>>>>
>>>>
>>>
>>
>>
>> --
>> *Prakhar Gupta
>>
>> *
>> *Research Associate*
>> *Faculty of Engineering*
>> *Dayalbagh Educational Institute (DEI),Agra*
>> *India*
>> *
>> *
>> *www.dei.ac.in*
>>
>>
>


--
*Prakhar Gupta

*
*Research Associate*
*Faculty of Engineering*
*Dayalbagh Educational Institute (DEI),Agra*
*India*
*
*
*www.dei.ac.in*