How to write Molecular dynamics / Monte Carlo code for large molecules?

I want to implement a specific algorithm for an MD or Monte Carlo Simulation of large molecules. However, I am not familiar with how molecular topology is preserved in packages like AMBER etc. I...

01 February 2020 6,580 3 View

Why is AMBER job not running on PBS system?

I am doing a molecular dynamics simulation on PBS cluster. I wrote a run.sh script for sander command for PBS. However it turns out that as soon as I submit it via qsub run.sh, the qstat shows it...

03 April 2019 9,058 3 View

Why are there variations in open Circuit potential of Titanium alloy during a Tafel Corrosion Test?

I am d I am running a Tafel Scan on an epoxy embedded Titanium Alloy sample in 3.5 wt% NaCl Solution. I allow stability time of about more than 2 hours every time I do the test. To increase the...

07 August 2017 3,448 4 View

How should I abrasion paper size for corrosion sample preparation?

06 July 2017 4,034 4 View

How to Solder a copper wire to Titanium Alloys?

04 May 2017 9,511 6 View

How to begin with Computational Materials Science?

03 April 2017 4,049 3 View

How to grow conducting polyaniline nanofibers on a particular substrate?

We are trying to deposit Polyaniline nanofibers which are conducting on polymer substrate (poly Urethane) I would like to know if there is any any way to do it by chemical polymerization with...

01 February 2016 7,194 6 View

How to grow polyaniline nanofibres on polyurethane sponge with and without CNT coating?

How to grow polyaniline nanofibres on polyurethane sponge with and without CNT coating?We dissolve 0.6 ml of aniline in 100ml HCl and dipped polyurethane sponge into it for soaking for around 1...

31 December 2015 7,933 2 View

Why is my microwave exfoliated graphene not dispersing?

Hello, I prepared Graphite Oxide by Hummers Method and then got it exfoliated in a microwave at full power around 700 watt for around 10 seconds. And the GO pellet exfoliated into spongy light...

11 December 2015 5,957 4 View

Why do I get green color in Hummers Method After H2O2 Addition?

Dear Researcherrs, I was preparing Graphite oxide using hummers method outlined...

10 November 2015 4,809 6 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 is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 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