[gmx-users] Linking Gamess-US with gromacs (Akshay Bhatnagar)

[Groenhof, Gerrit]

   1. Linking Gamess-US with gromacs (Akshay Bhatnagar)
   2. Re: Linking Gamess-US with gromacs (Alex)
   3. Re: Linking Gamess-US with gromacs (Alex)
   4. Re: Linking Gamess-US with gromacs (Alex)
   5. Re: Linking Gamess-US with gromacs (Alex)
   6. interval simulation (Golnaz Roudsari)


----------------------------------------------------------------------
Hi,

There is no public interface to Gamess-US. However, it is not difficult to create it yourself if you have user knowledge of the Gamess-US program, and understand basic scripting.

You can namely modify the script that we now use for gaussian, which can be found on the QMMM website:

The alternative approach is to use (and possibly slightly modify) the script found here: gau. This script reads and modifies the input file generated by gromacs, then calls the gaussian program and finally extracts the relevant information about energy and gradients and writes these to a file that gromacs can read. This approach is recommended if you only have access to a gaussian binary, or are not confident in programming. Nevertheless it is imperative to read and understand the script, as depending on your operating system, small modifications may still be required to run QM/MM simulations with gaussian smoothly.

Simply adapt the lines that convert the input file created by gromacs for gaussian to gamess-US. And do the same for the output file.

bes,

Gerrit





Message: 1
Date: Mon, 29 Jun 2015 11:53:59 +0530
From: Akshay Bhatnagar <akshaybhatnagar2790 at gmail.com>
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Linking Gamess-US with gromacs
Message-ID:
        <CAEVctYoLjY=YzbBjra1ggKymjnCeGzSuWFpSddMq+KfGxRLu4w at mail.gmail.com>
Content-Type: text/plain; charset=UTF-8

I want to perform QM/MM calculations using gromacs and Gamess-US packages.
But from the gromacs website i found that only Gromacs-UK, MOPAC and
Gaussian are in gromacs.

I just want to know, that is there a way to link gromacs with Gamess-US.

Thank you
With Regards
Akshay Bhatnagar
PhD Student
BITS Pilani Hyderabad Campus