What program can I use to caclulate dipole moment efficiently and without the need of excessive computation?

Hi, I am a third year chemistry undergrad doing my group project in which I need to predict the HPLC retention time of 20 aromatic molecules. to do this we require the chemical properties of these...

24 February 2021 1,384 3 View

Do you kow of any database containing data on retention time, log P and polarizability for a large number of molecules?

Hi, I am a chemistry undergraduate doing my dissertation project on HPLC. In my project, I need to predict the HPLC retention time of 20 aromatic molecules, the calibration set. To do this I will...

24 February 2021 2,602 1 View

After SARS-CoV-2 has lost its envelope, e.g. due to surfactant disinfectants, could the RNA alone be a infectious agent for COVID-19?

Although surfactant disinfectants are generally considered to have virucidal activity against all lipid enveloped viruses, some authors claim their inefficiency against SARS-CoV-2 (as it happens...

13 July 2020 7,389 4 View

Could the end of the spread of COVID-19 be determined by environmental factors?

Beyond temperature and humidity, are there other parameters that can explain the winter spread of COVID-19? I would like to know the various opinions and scientific evidence on this intriguing issue.

27 May 2020 3,357 13 View

Could the search for a pandemic culprit lead to conflicts or new Cold Wars among Countries?

I'd like to share opinions and evidence on the following topic: Is the search for a culprit of the COVID-19 pandemic, assuming that it is an investigation with a reliably achievable result, a...

22 May 2020 5,803 8 View

Lentivirus particle production - Where's the integrase?

Hi everyone, I am facing a technical question about lentivirus production. I am going to use a 2nd generation system, in particular the widely used psPAX2 and pMD2.G. My doubt is about the...

24 March 2020 3,395 3 View

How to determine dCas9 (Nickase) cut efficiency?

I was wondering if there is any quick tool to quantify the cut efficiency of a nickase strategy. I was thinking about TIDE, querying it using either gRNA. Would you think this is a meaningful...

22 July 2019 3,306 1 View

Using powders to characterize the crystalline phase of a thin film?

I made some Metal Oxides thin films by spin coating a solgel solution on a substrate but don't have grazing incidence XRD at my disposal. Is it reasonable to dry the gel solution, treat it...

06 December 2018 8,230 3 View

Has anyone ever used Liwc (Linguistic Inquiry and Word Count) for the analysis of chat?

Http://www.liwc.net

13 April 2014 5,566 3 View

What do you imagine the colour of an ellipse to be?

We have many colors in our minds and in our eyes. Some of them are more architectural than others. An ellipse is an historical architectural figure, frequently colored.

25 November 2013 8,196 3 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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View