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

01 February 2017 3,553 2 View

Which method can predict the accurate results of mechanical properties of single-walled carbon nanotubes and their composites ?

1. Static2. Stress fluctuation3. Constat strain How to use them for MD trajectries?Kindly explain method and changes we have to do.Thanks

31 December 2016 3,738 0 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

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

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

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

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View