Shashi Kumar

3 Questions 24 Answers 0 Followers

Questions related from Shashi Kumar

Energy minimization problem of Protein-Water system with GROMACS 5.1?

Dear all, I am doing energy minimization of protein-water system with Amber96ff and getting error Listed non-bonded interaction between particles which is larger than the table limit 2.000 nm....

02 January 2018 8,723 1 View

Maximum number of micro iterations restarts exceeded?

Dears I am doing QM/MM calculations and trying to optimize a Gaussian input file of about 35000 atoms. QM region contains 60 atoms. But after a long time, I got an error that Max no. of...

08 May 2017 993 7 View

Gaussian log file is not printing anything as calculations are running in the background?

Dears I am doing QM/MM calculations and trying to optimize a Gaussian input file of about 35000 atoms. But output.log is not printing anything except coordinates even Gaussian calculations are...

02 May 2017 6,765 5 View