7 Questions 17 Answers 0 Followers
Questions related from Anji BABU Kapakayala
Dear All, I have written a few tcl vmd scripts , those we can also use as VMD commands in tk console. I hope these will be helpful for VMD users. Please have a look at these and let me know your...
07 July 2017 2,295 2 View
Hello all, I have done 20ns of gromacs simulation patched with PLUMED , now i would like to extend my simulation to 30 more ns. what are the files required to do that ,what are necessary commands...
01 January 2017 8,287 0 View
Hello All, I am new to MD simulations, I am working on drug binding studies, I have made my initial structure by using AMBER force field parameters and for drug molecule i have used gaff charges...
07 July 2016 8,714 7 View
Is periodicity important in MD simulations ?? if yes , why it so ? can anyone plx explain . thanks in advance anjibabu
06 June 2016 6,945 8 View
Hi all, I have done MD simulation for simple harmonic oscillator with initial conditions xo=1 and vo=1 but I have checked the phase space plots by varying k and m values. Below I have attached...
01 January 2016 3,775 4 View
Dear All, I have done Convergence test for my system, The plot of Total energy against Energy Cutoff is as attached file below.here i am confusing that which value i sould take as correct Energy...
03 March 2015 992 5 View
Dear all, I am trying to calculate ΔG of adsorbed species by using VASP. For this I need to calculate Zero point energies and Entropy of absorbed species. But I am confused with that. What type...
03 March 2015 3,429 4 View
