Graphical interface options for NW Chem

[Ashutosh]

Hi all. 

Apart from Avogadro, what else are the best options for to have a better graphical interface while creating, visualizing, and analysing the NW Chem input/output files?

I am trying to use NW Chem for protein ligand type calculations, and my choice is to use QM/MM. I am not really sure how well i can define the residues that i want to put up for QM calculation. 

Any suggestions?

[Edoardo Aprà]

This link contains  a list of user interface software compatible with NWChem

https://nwchemgit.github.io/Software-supporting-NWChem.html#user-interface-software

[mattasplund]

Can we get the link to ECCE updated to https://github.com/FriendsofECCE/ECCE?  The software has been open sourced, and we have much newer distributions available, including support for Gaussian 16 and the SLURM queue manager.

Matthew Asplund

[Edoardo Aprà]

Thanks for pointing this out.

The web page has been updated

[Ashutosh]

Thanks. I shall check with the options, and let you know if i need any further assistance (if i need).

Thanks again.

[Rodolfo Cruz-Silva（カーボン研）]

Dear Edoardo

I did install the ecce following the instructions, Ubuntu 20.04. After starting from terminal a windows pops up and asks for a login ID and password. Is this just free software for members of some group? should I register it?

I do not want to do remote calculations, does it need to be run as client-server model?

Rodolfo 

[mattasplund]

The fundamental structure of ECCE is a data server and a client. In a standard install, they are on the same machine, and the server automatically starts when you start the client. I  will initially ask for a user name and password, which is important if you have a central data server and lots of clients, but if you are running on a single machine, just enter some simple password. The data server stores  your input and output files, and coordinates the running of  jobs.

Separate from all of that are compute servers. One of the powerful features of ECCE is that it is as easy to run jobs on remote computers as it is to run them locally. If you only run local calculations, it will automatically create a definition for your local machine, and you can run things that way.

If you continue to need help, feel free to contact my directly, and I can help more.

[Rodolfo Cruz-Silva（カーボン研）]

Dear mattasplund, Thank you very much

Yes, I am running on a single workstation. I will try again later.
Rodolfo