Is it possible to use ReaxFF (Reactive Force field) with Materials Studio ?

01 February 2017 3,553 2 View

What are the parameters one should keep in my mind while simulating the CNT/Graphene-Polymer nanocomposites?

I'm new in this field. I'm aware of packing and simulation but I want to know how to use simulation parameters for proper relaxation of the structure. How to obtain the accurate results to match...

11 December 2016 8,264 4 View

Which software should I use for the modelling of helical carbon nanotubes?

Kindly suggest me any software package. I tried VMD and Materials Studio 8 for this but not able to model it.

10 November 2016 6,476 4 View

What is the most efficient way to minimize the energy of the CNT-Polymer system and obtain the system with proper density and low residual stresses?

There are various studies and all have used different approaches some have provided NPT, 800K, 1fs , 1ns and using another 500ps with 298K they have obtained the required system. Some have used...

06 July 2016 4,818 1 View

Can anyone please explain these RDF graphs of SWCNT ?

Kindly explain these graphs and provide any paper or book related to RDF of carbon nano tubes.

01 February 2016 4,930 1 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 June 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

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

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

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

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View