What is the effect of the pi-pi interaction on the free energy of solvation?

Dear all, Can anyone refer me the literature about the effect of the pi pi interaction on the free energy of solvation. Thank you

04 May 2018 8,110 0 View

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases?

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases

10 November 2016 6,831 0 View

Anyone working on Hankel Transform or convergence analysis please help its urgent ?

10 November 2016 466 2 View

Difference between time series algorithm,association algorithm sequence clustering algorithm in data mining?

Atime-series database stores sequences of values or events obtained over repeated measurements of time (e.g., hourly, daily, weekly). Examples include data collected from the stock exchange,...

10 November 2016 9,614 3 View

How we can calculate order of convergence of a function?

how we can calculate order of convergence of hankel transform?

10 November 2016 9,028 0 View

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases?

What are the advantages for the algorithm based on compactly supported orthonormal wavelet bases

10 November 2016 1,286 1 View

What are apolar molecules?

What is an apolar molecule? There is a special category in MARTINI coarse grained force field.

04 May 2014 3,680 0 View

Can anyone help with 1d NMR data processing in topspin?

I want to ask one question related to data processing in Topspin. I done 10 1-d diffusion experiments. Now I have to find the area under one peak(in all spectra) and then I have to plot it. After...

04 May 2014 1,691 4 View

Can anyone help with diffusion tensor by gromacs?

I have to study diffusion by gromacs. I want to calculate full tensor of diffusion coefficients. I am using "g_msd -ten". But it is giving me only one value. I want to ask that my command is...

02 March 2014 4,687 4 View

What is bead definition in VMD?

I am using coarse grained builder in VMD software. In residue based CG mapping, there is an option for bead definition. I am confused as to how to proceed and appreciate any suggestions. Thank you.

11 December 2013 7,584 1 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

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