Abhishek S Khetan

4 Questions 10 Answers 0 Followers

Questions related from Abhishek S Khetan

How can I calculate a proton (H+) in gaussian (16) ?

I just want to do a simple gaussian calculation of a proton, i.e. H+ ion using MP2 level of theory. My input file is...

02 February 2018 3,952 4 View

How to deal with the editconf and pdb2gmx gromacs routines ?

Hello everyone,I want to just simulate a box full of dimethoxyethane (dme) molecules in gromacs. At first, after wasting a week on just shifting columns and modifying spaces in pdb files (this is...

03 March 2016 7,140 4 View

Is it possible to systematically develop polarizable forcefields for ions for any open source Molecular Dynamics Software in the world?

I want to simulate ion-pairing between cations and anions (not single atom ions like Li+ and Cl-, but multiple atom ions like NH4+ and BF4-) in different nonaqueous solvents. Most of the huge...

01 January 2016 6,812 5 View

How to differentiate 1 'N-body wavefunction' to N '1-body' wavefunctions? What exactly (mathematically) is exchange-correlation?

Everywhere I ready about HF or DFT, the term exchange correlation functional comes up. I have a couple of fundamental questions about these: 1) Books say that the correlation energy is the...

01 January 2016 2,626 3 View