Anindya Mitra

3 Questions 4 Answers 0 Followers

Questions related from Anindya Mitra

Can the potential energy of a system be positive after a GROMACS run?

I have a gromacs system of C60 fullerene particles dispersed in PMMA chains. The potential energy of the system turns out to be positive. Is this normal? (I did test both the components separately...

12 December 2019 1,456 4 View

How do we regulate temperature for a damped-MD run (IBRION=3) in VASP?

Hi, my understanding is that the TEBEG and TEEND tag regulate the temperatures of a run for conventional ab-initio MD (IBRION = 0). Do these tags also apply for the damped-MD run (IBRION=3)?

09 September 2017 6,495 0 View

Is it possible to calculate vdW forces using higher order technique (such as RPA) while using VASP? Are there any online examples for the same?

I am trying to calculate interactive force between two metal atoms and was wondering if there's any way VASP may be used to calculate vdW forces using higher order techniques such as RPA.

05 May 2017 8,364 3 View