Shivani Gupta

3 Questions 13 Answers 0 Followers

Questions related from Shivani Gupta

How can i use .dlg file after docking to get a .gro file for running MD simulation further ?

how can i use .dlg file after docking to get a .gro file for running MD simulation further ?

04 April 2018 6,240 8 View

Can anyone help me with COM simulation in gromacs 5.0.4?

I am using Gromacs version 5.0.4 and on running COM pulling, i got the following error. i have used this parameter file . ERROR 1 [file md_pull.mdp, line 65]: Invalid enum 'yes' for variable...

04 April 2018 5,449 0 View

Can anyone help me how to make index file in gromacs for protein-ligand system ?

Group Protein referenced in the .mdp file was not found in the index file. Group names must match either [moleculetype] names or custom index group names, in which case you must supply an index...

03 March 2018 9,826 9 View