A NAMD/NWchem Interface ??

[Angelo Raymond Rossi]

I wanted to keep you apprised of the message that I sent to the NAMD mailing list.  I hope it is obvious to everyone that I like NWChem a great deal and should know that.  Also, maybe you could respond to the NAMD email.  If they post it.

Thanks so much.

Angelo 

Angelo Rossi <angelo.ray...@gmail.com>

1:40 PM (6 minutes ago)

to namd-l

Hello Everyone,

I hope that it won't be an overreach for me to suggest that the NAMD development team consider developing an interface between NAMD and NWChem.

Both NAMD and NWChem are great programs, and I use them routinely.   There has been an interface between CHARMM and NWChem for a long time providing access to the CHARMM force field: https://academiccharmm.org/documentation/version/c42b1/nwchem , although I am not sure it is active now.

Also,  there is already an interface between NWChem and PLUMED which I have tried and tested and works quite well.

That said, I believe that having an interface between NAMD and NWChem will considerably broaden the QMMM capabilities for NWChem.  For example, it will provide a much needed enhancement for employing the use of the CHARMM force field.  QMMM with NAMD/NWChem has the capability of using a much broader and richer spectrum of various solvents.  Also, using NAMD with a NWChem interface will not only allow use of the broad Colvars environment in NAMD (already available with NWChem/PLUMED, as i mentioned earlier),  but also provide an enhanced  ability (in my opinion) for analysis of MD trajectories because of the tight NAMD/VMD interaction.

Would you be receptive to considering this idea?

Kind regards,

Angelo 

https://angeloraymondrossi.github.io/