Arjun Wadhawan

6 Questions 9 Answers 0 Followers

Questions related from Arjun Wadhawan

VMD not working on macOS 10.15 Catalina - Any suggestions ?

I recently updated to macOS 10.15 only to realize after the update that Catalina can only run 64-bit apps. VMD software often used in our group for visualization only exists as 32-bit...

10 October 2019 3,594 5 View

How to simulate Co2 (linear) molecule using gromacs without virtual site ?

I am trying to perform MD simulation of Co2 molecule in gromacs (4.3.4). There is a nice example of the same here but suggests adding virtual sites...

08 August 2017 5,038 3 View

How to use 2 different gromacs version on same machine at same time ?

I have installed 2 different gromacs version on my machine. I can only source one version in my bash which calls a particular gromacs version. Is there any way to source 2 different version and...

12 December 2016 1,591 2 View

How to add new water model in older gromacs version ?

I am using an older version (4.5.4) of gromacs. I have restriction to use on my server as I could not speed up with a newer version as i failed to run mpi (which I would try in future). I want to...

10 October 2016 3,629 4 View

How to apply position restrain on selected water molecules in Gromacs?

My system has Water and a Gas (lennard jones) molecules. I have water crystals (x) . I want to solvate it with liquid water (y) around it. I am using OPLA-AA force field apart from that. Both x...

10 October 2016 3,856 8 View

Why is lammps simulation rate slow (in parallel) ?

Attached is the tail of log files from 3 different runs on same system. 1 Node is used to compute using 8, 4 and 1 processor respectively to check the speed I am running an MD simulation on...

09 September 2016 1,834 7 View