Pranab Deb

3 Questions 8 Answers 0 Followers

Questions related from Pranab Deb

How to generate OPLS_AA parameters of Acetonitrile (CH3CN) from LigParGen?

I was trying to get the OPLS-AA parameters for an organic molecule, actonitrile (CH3CN), from LigParGen using PDB as well as smiles code ("CC#N") . In case of PDB I found the error: " Found...

07 August 2018 4,387 1 View

How to optimize a molecule in presence of electric field acting along a particular bond which is not collinear with the Cartesian axes?

I would like to optimize a molecule in presence of electric filed in Gaussian 09. “Field=M+-N’’ keyword defines the axis, direction and magnitude of Electric field. But If I want to optimize...

03 March 2018 8,425 4 View

How to maintain the integrity of a transition state structure during molecular dynamics simulations?

I am trying to simulate a transition state in explicit solvents using GROMACS 4.6.5. GAFF parameters have been generated with the help of Gaussian 09 and AMBER tools. After NVT equilibrium the...

28 August 2017 6,095 11 View