[gmx-users] Two questions: LAMMPS to gromacs, Test particle insertion

[Matt Thompson]

You can try InterMol for converting between LAMMPS and GROMACS (and a few other engines):

https://github.com/shirtsgroup/InterMol <https://github.com/shirtsgroup/InterMol>


> On Nov 21, 2017, at 9:26 AM, Arun Srikanth <askforarun at gmail.com> wrote:
> 
> Hello all,
> 
> I have two questions.
> 
> 1. Is there a tool to convert LAMMPS data file to gromacs topology file. I
> am using GAFF forcefield.
> 
> Test particle insertion:
> 
> In the manual it is mentioned that "This trajectory should not contain the
> molecule to be inserted."
> 
> If  I want to estimate excess chemical potential in a system with 2 wt%
> water, how should we do it since the trajectory would contain water.
> 
> Any help is appreciated.
> 
> Thank you
> Arun
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists%2FGMX-Users_List&data=02%7C01%7Cmatt.thompson%40vanderbilt.edu%7Cee563f214f8b4dc5131e08d530f444bf%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C636468748044635613&sdata=ycNqZL5dY%2Frob1pLmKfeK%2BumfSVEulG7TiQBDoR3Jms%3D&reserved=0 before posting!
> 
> * Can't post? Read https://na01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.gromacs.org%2FSupport%2FMailing_Lists&data=02%7C01%7Cmatt.thompson%40vanderbilt.edu%7Cee563f214f8b4dc5131e08d530f444bf%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C636468748044635613&sdata=ztjHQuJWmZbuiDMxXbBkGZkh4d0uBZWygbCOtgXra7A%3D&reserved=0
> 
> * For (un)subscribe requests visit
> https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaillist.sys.kth.se%2Fmailman%2Flistinfo%2Fgromacs.org_gmx-users&data=02%7C01%7Cmatt.thompson%40vanderbilt.edu%7Cee563f214f8b4dc5131e08d530f444bf%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C636468748044635613&sdata=acYlYf3RcRxXH0xJAQvbUafvNJfWlXM7YOaOIeWVV70%3D&reserved=0 or send a mail to gmx-users-request at gromacs.org.