Srinath Kompella

3 Questions 4 Answers 0 Followers

Questions related from Srinath Kompella

How to run parallel simulations of rigid models with coupled angle constraints using GROMACS-5.1.4?

I want to perform molecular dynamics simulations of a system with toluene solvent represented by TraPPE-UA (7-site) model using GROMACS-5.1.4. It is a rigid model and therefore has no...

03 December 2018 5,014 2 View

How to obtain OPLS United-Atom bonded parameters for Methylcyclohexane?

I want to run a GROMACS MD simulation with Methylcyclohexane (MCH) solvent molecules modeled with OPLS United-Atom (OPLS-UA) force field. I realized that there are only three OPLS-UA types...

24 November 2017 6,305 2 View

How to calculate binding energy between host and guest?

I have one host molecule and one guest molecule. The host molecule contains Zn+2 interacting with four nitrogens that belong to the same host. Initially, negatively charged oxygens each from two...

21 July 2017 7,646 5 View