How to improve the performance by using NAMD for MD on windows OS?

More Dr. Rohan Meshram's questions See All

Specify the Burgers vectors for dislocations, which cannot be uniquely identified.?

1. A bcc metal single crystal was sliced along (1 -1 0) plane for TEM study. Assuming that the TEM available is equipped with a goniometer stage which tilts up to 45o. The Burgers vector of...

20 February 2021 2,370 1 View

How to improve dissolution of neosome?

I have made neosome from herbal drug. Neosomes are stable. But I face problems in dissolution. I used minimum ratio of 1:1:0.25 ( Drug:span 60: Cholesterol and GMs. Now how can I active better...

17 February 2021 3,584 1 View

How to find out or construct(?) the right priors from data of previous experiment to use in a bayesian glm?

I have the following equation, Eating choice (Yes/No)~ Box type (A/B/C). So the question is whether a certain box type affects eating choice in groups of dogs. The eating choice of each member in...

10 February 2021 6,024 9 View

What is the best method for preparation of Polymeric nanoparticles for co-delivery?

We are planning to make Polymeric nanoparticles for co-delivery of 2 flavanoides. Which is the best method, that one should follow.

09 February 2021 7,086 8 View

OmniScriptum Publishing Group?

Hello, Has anybody published with OmniScriptum Publishing Group. I got an email from them. The emails claims the editor is from the group but the email is signed out by lambert academic...

08 February 2021 5,611 3 View

Following is XRD of iron oxide nano material synthesised using bipyridine derivatives. What are the reasons for Broad Humps?

Even after few repetitions..I am getting similar results. Is is due to organic components?

20 January 2021 9,279 6 View

How much Ti and B (in ppm) is required for effective grain refinement and why?

To have the desired grain size in 6061 and 6063 Al alloy, what should be the minimum % of Ti and B pick up and what is the chemistry/metallurgy behind that?

07 January 2021 9,305 2 View

How to make AlV50% alloy by thermit route?

Kindly provide the technical papers/patents on the production of AlV50% alloy by thermit route, by using V2O5

05 January 2021 2,471 3 View

How can a publish my case report?

I want to publish a case report regarding jejunal diverticula

02 January 2021 7,630 5 View

Apart from deoxidation what are the other applications of Ferro Aluminum (FeAl) and Al wire?

FeAl and Al wire has applications in Steel for deoxidation. I want to know the other application of various grades of FeAl. Does Al wire also has other applications apart from deoxidation? Regards

27 December 2020 8,435 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

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

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

Ivan Anashkin

Molecular dynamics does not require a lot of memory. Adding more memory will not affect on performance. Instead this better to use GPU for simulation.

Alexey Nikitin

@Ivan Anashkin

On the contrary, if algorithm uses the lists of atoms pairs it require a lot of memory. This can greatly limit the size of the model.