Sai Manohar

3 Questions 2 Answers 0 Followers

Questions related from Sai Manohar

What is the possible error that needs to be recitifed to escape segmentation fault (core dumping) in the MD simulation using Gromacs?

Every time in the NVT equilibration of the protein in the MD simulation using Gromacs, we are getting a termination on the run with an error stating segmentation fault (core dumped). The nvt.mdp...

02 February 2018 7,256 3 View

How to account for or represent dative bonds in Gaussian?

Any specific keywords to be incorporated

01 January 2016 3,904 0 View

What is the sign of the potential energy computed in MOE? Does MOE give only the modulus of values?

Is it a correct strategy to arrive at the signs by analogously comparing the same data set in Gaussian?

09 September 2014 4,492 0 View