MD simulation of ZnO

More Sasthi Mandal's questions See All

SCF error. SCF has not converged. Gradients and post-SCF results would be GARBAGE!!

Hi there, I am running a job of ZnO with some ligands in gaussian 16. After running for 5 minutes the error comes that is SCF has not converged. scf error. If anyone help me out of the problem...

01 January 1970 3,598 6 View

How to identify the atoms causing the vibrations of a given frequency?

Hi everyone, I have a frequency log file from gaussian. I see the frequency inside the file. Is it possible to determine the involving atoms which causes the vibration of that particular...

01 January 1970 4,525 2 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

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

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 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

Uttam Pal

Bonded interactions are covered by the two body terms. Angles, dihedrals etc. are not covered.

Abdollah Golchoubi

Maybe the whole ZnO is considered as a single particle in those literatures.

If not bonded interactions can be taken into account by a force field like compass in which bonded interactions are described in detail.