6 Questions 172 Answers 0 Followers
Questions related from Anwesh Pandey
I'm getting following error while pdb2gmx: Residue 2 named LYS of a molecule in the input file was mapped to an entry in the topology database, but the atom CG used in that entry is not found in...
30 October 2019 863 3 View
I'm getting following error while executing following command: antechamber -i drug.pdb -fi pdb -o drug_bcc.prep -fo prepi -c bcc -s 2 Error: cannot run "/home/anwesh/softwares/amber14/bin/sqm -O...
31 July 2019 4,196 3 View
Is there any methodology to increase the no of cores (for faster computations) being used in the command line for mmpbsa claculations: g_mmpbsa -f md_0_1.xtc -s md_0_1.tpr -n index.ndx -i...
31 July 2018 7,908 5 View
CHARMM and AMBER are the force fields used in the computational simulation for the properties of dna, protein, etc. I'd like to know that, when to use CHARMM or AMBER force field. Also is it...
16 March 2018 2,169 8 View
whenever we perform MD simulation (although i have not yet started doing MD of my complexes); we provide water as the solvent or water environment; why can't we use any other polar/non-polar...
13 October 2017 6,736 1 View
What are the differences between the computational techniques, such as, ab-initio method, semi empirical methods, molecular mechanics, quantum mechanical methods, qm-mm methods, onium methods, etc?
01 January 1970 6,325 6 View
