The Gromacs 5.1.2 installation on my Ubuntu 16.04 works perfectly fine for mdrun with Protein-Ligand complex using CHARMM ff. Now, I want to carryout mdrun on a external server where Gromacs 4.5.6 is installed. I want to generate the input files through initial euiliberation (NPT, NVT) and generate input files for mdrun on my machine and submit these input files for mdrun on external server for final mdrun.
I don't want to have two installations of Gromacs versions as it could lead to overwriting and subsequent errors. My questions are-
1. Does the inputs from Gromacs 5.1.2 be used for mdrun with Gromacs 4.5.6?
2. Is it possible to install Gromacs 4.5.6 locally on my machine at /home/rajesh/gromacs? How to do such compilation of old version of gromacs at local directory?
Your help is appreciated.
You can install gromacs 4.5.6 in your local machine.
Here is the link. http://www.gromacs.org/Documentation/Installation_Instructions_4.5
You can follow the instructions on this link.
On a side note you are first needed to install fftw-3.5 and then gromacs.
Hope this will help you.
As pointed out by R C Dash, the mdrun ended up with error due to version difference. I just compiled the Gromacs 5.1.2 on remote server. Now the mdrun is working fine on remote server. Thank you for the valuable suggestions.
You can use the lower version of files on the higher version but the reverse is not possible.
- Badges
- Science topic