I want to implement a sorption task with material studio. PBC in two dimensions of x and y is favorable. How can I perform this in material studio?
Dear researchers, I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank...
01 February 2019 4,178 1 View
Dear all, I am trying to find Crystallographic Information File (CIF) of delta-MnO2 but unfortunately I could not find that. Can anyone send me .CIF file of delta-MnO2? Regards, Mina
11 December 2018 2,989 3 View
Dear all, I need the pdb structure of porcine skin gelatin or collagen, but I coul not find it anywhere, even in PDB data bank. How can I extract PDB structure file of this material from XRD...
10 November 2018 9,315 4 View
Dear all, I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I...
06 July 2018 9,807 0 View
I am using sorption module of material studio software. This module can read .off format of force fields. I have a .lib force field file format of reaxff which needs to be converted to .OFF one....
01 February 2018 3,051 2 View
Are they the same? or different?
11 December 2016 6,000 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 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
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
I looking for ferro calcium production process
03 March 2021 1,755 4 View