Prerna Bansal

7 Questions 5 Answers 0 Followers

Questions related from Prerna Bansal

Optimization of molecule at 3-21 basis set successful but at 6-31G(d) it fails?

I am trying to run a interaction studies between two molecule for Hydrogen abstraction (HAT mechanism). So when i put two molecules together in Gaussian at 3-21G basis set, the HAT is happening...

03 February 2022 2,134 3 View

Heat of formation using isodesmic reaction and atomization reaction? when to use what?

Can anyone explain when do we use isodesmic reactions to find HOF of unknown compounds and when do we use atomization method ? it is very confusing. Mostly detonation products are often difficult...

15 June 2021 322 3 View

Cannot find position restraint file restraint.gro (option -r)?

Hello everyone, while running nvt equilibration i am getting the error as: Cannot find position restraint file restraint.gro (option -r). From GROMACS-2018, you need to specify the position...

27 February 2019 4,499 1 View

In VMD, inorganic builder, how can i build a device for a given unit cell?

while giving new material option and browse unit cell, it asked for topology file which i tried to generate using GROMACS but when i upload it and try to build device, it says non-invertible...

15 February 2019 4,892 0 View

Charm++ Fatal error while running NAMD?

Hi Everyone, I am trying to run the NAMD configuration file but as soon as i run the command as namd2 minimize.namd > dummy.out it gives an error as: charm++ fatal error: unable to...

24 January 2019 8,337 9 View

Are tunneling corrections (wigner or eckart) applicable to Single electron transfer(SET) as well?

quantum tunneling corrections

20 April 2015 4,505 1 View

What is the possible reason for the error writwa in gaussian inspite of the fact that the system has large amount of hard disk and great RAM?

Gaussian

17 October 2014 5,573 0 View