Should I fix the k-point density and then increase the energy cutoff in steps until convergence, or should I fix the energy cutoff and then increase the k-point density in steps?
05 June 2018 7,715 6 View
What values of adsorption molecular coverage (ML) defines high or low ML on metal surfaces.
08 September 2016 8,483 0 View
Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1
17 August 2021 0 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
20 June 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
The role of climate change influencing the human behavior as well as economics interest
01 June 2021 0 0 View
