What is the difference between OPLS-AA and OPLS-AA/L?

20 November 2013 1 1K Report

I want write filed for methanol molecule. I need to know what the difference is between OPLS-AA and OPLS-AA/L?

OPLS-AA/L has refitted Fourier torsional coefficients. The method and data set is described by Kaminski et al. in J. Phys. Chem. B, 2001, 105 (28), pp 6474–6487

Badges
Science topic

More Hamid Mosaddeghi's questions See All

Is there any expert in Smart PLS who can help me?

Dear colleagues, I have a manuscript that needs an expert in smart PLS to run the analysis, Is there anyone expert and ready to help me, please?

01 March 2021 8,212 3 View

How is the repeatability interpreted in agreement subject?

Dear Researchers, In a study, we assessed the agreement between two tools. At first, we used Bland-Altman plot. Then we calculated Repeatability Coefficient. Mean Difference (sd): 0.827...

30 January 2021 236 1 View

send me MATLAB code to solve the equations of pumps and signals transactions of Raman amplifier,Please?

Please send me MATLAB code to solve the equations of pumps and signals transactions of Raman amplifier

05 January 2021 283 2 View

Can anyone help with creating treshold variable in tvarx toolbox by gabriel bruneau.?

Dear all, please can anyone help me with how to create the threshold variable array in the Matlab tvarx tool box by Gabriel Bruneau..I have tried all so many ways but I kept getting an error..

01 January 2021 3,757 3 View

How can estimate the Abaqus chaboche parameters from hysteresis curve?

Hello To validate the results of modeling by Abaqus software with experimental results, how can estimate the Chaboche hardening coefficients from the hysteresis curve? The material is steel.

21 December 2020 2,999 3 View

Difference between electro-optical switches and modulators?

Hi Suppose an electro-optical structure that by applying an external voltage, the output light can be in the ON or OFF states. The structure has one input port and one output port. Now, Is this...

10 December 2020 8,276 7 View

What is the reason for the difference in the slope of the hysteresis curve in loading and unloading?

Hello I want to verify a hysteresis curve caused by laboratory results by Abaqus software. The slope of this curve varies in loading and unloading. While the simulation results have the same...

28 November 2020 5,446 9 View

How to calculate of Nonlinear Principal Component Analysis in MATLAB?

We seek to develop an aridity index using nonlinear relationships of climatic variables such as T, P, ET and etc.

23 November 2020 1,660 3 View

Why Hiden mass spectrometer shows wrong percentages after calibration?

Hello every one I was wondering if someone could help me solve the problem that I have with my Mass Spectrometer. Actually I have already calibrated my MS device for a mixture of 60% Ar and 40 %...

19 November 2020 2,984 3 View

Can someone suggest a good reference empirical article linking health outcome with globalization ?

I am trying to see if there's a connection between globalization and health outcome. Going through the KOFGI data set, there are different categories or forms of globalization which includes :...

17 November 2020 2,456 3 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

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

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

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