How can I convert .lib to .off file format of MD force fields to use in material studio modules??

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Boundary condition for a combined system including crystal and amorphous structure?

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

Can anyone send me .CIF file of delta-MnO2?

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

How one can get pdb format of a molecule from X-ray diffraction?

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

How to assign atomic charge in PCFF or COMPASS force fields?

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

How can I apply periodic boundary condition in two of three dimensions in sorption or forcite of material studio?

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?

06 July 2017 6,107 0 View

What are the diferences between nanoparticle@MOF core shell structure and MOFs doped with nanoparticle?

Are they the same? or different?

11 December 2016 6,000 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

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

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

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