[DFTB-Plus-User] DFTB+ and Gromacs Support

[James A Charles]

Thanks for your response but as I mentioned I downloaded the fork. I didnt see an example provided. If you are sure there is one there can you point me to it ?

Thanks



-------- Original message --------
From: "Maity, Sayan" <S.Maity at jacobs-university.de>
Date: 7/3/20 8:06 AM (GMT-05:00)
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] DFTB+ and Gromacs Support

Hi,

Probably, you need to install the version of GROMACS available on GitHub https://github.com/tomaskubar/gromacs-dftbplus with the link of dftbplus https://github.com/tomaskubar/dftbplus.

Thanks,
Sayan
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of James A Charles <charlesj at purdue.edu>
Sent: Friday, July 3, 2020 06:05
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] DFTB+ and Gromacs Support

Hello,

I saw in your recent paper "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" that you have a GROMACs interface. I downloaded and compiled the GROMACs fork with no issues.

Do you have a dftb+ and GROMACs input deck example of how to use the interface?

Thanks,
James

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200703/27921622/attachment.htm>