Can anyone recommend me a NMR Handbook?

Hi, I've been searching for a NMR Handbook with 29Si chemical shifts information but I can't find one. Also I've tried to find an online database with that kind of info but I have no lucky. Can...

02 February 2021 307 3 View

What are the few good books for understanding ANOVA and Regression Analysis in depth? Can you please suggest?

I am working on Cognitive Neuroscience and postural control related field and I need to understand the ANOVA and Regression for my data analysis purpose. Suggestions on how to go about these...

18 September 2020 2,218 8 View

How to quantify different phases of clay minerals (percent) of marine sediments using XRD?

Hi, I am interested in quantifying the abundances of different phases of clay minerals of marine sediments using XRD analysis. Any suggestions regarding the detailed method/software will be...

03 September 2020 3,031 8 View

How to calculate absorption coefficient from UV-Vis absorption data?

absorption coefficient values are required for Tauc plot

08 June 2020 993 3 View

How one can estimate substrate doping density using HFCV data showing deep depletion condition?

I want to estimate minimum capacitance (not the local minima observed in the measured HFCV data sweeping in a small range in the depletion/inversion region). Can any one suggest or share the code...

06 April 2019 5,708 1 View

Anybody has suggestions for a good working in vivo model for metastatic neuroblastoma?

trying to develop metastatic model for neuroblastoma in mice. Want to use luciferase system in order to detect for dissemination.

07 July 2017 785 2 View

Looking for a good software (free) to analyze XRD data of natural rock samples. Need your suggestion. ?

I am a geologist and interest to identify different minerals present within the natural rock samples like quartz, feldspar etc, also interestd about different clay minerals like keolinite, illite...

09 November 2016 8,387 7 View

In my one CCTO sample, CuO secondary phase is appeared as identified by JCPDS file. How to do Rietveld refinement for such biphasic materials ?

I gave all the information for both phases like space group, atomic coordinates, lattice parameters, asymmetric parameters etc. but the program is not running. Please help me friends

27 May 2016 3,753 13 View

In Rietveld analysis, i found only one peak is not matching with corresponding experimental peak. what to do for such problem?

26 May 2016 1,333 5 View

Can anyone please tell me what is the best way to remove a trace quantity of (sodium iodide) NaI from a solution?

Can anyone please tell me what is the best way to remove a trace quantity of sodium iodide (NaI) from a solution of Ethyl acetate-hexanes mixture? It's from a Finkelstein reaction. Even after...

05 May 2016 2,272 4 View

In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein?

Hi In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein? I got this error in the add-ion stage: Fatal error "./ amber99sb-ildn-HHH.ff / force...

01 March 2021 8,747 4 View

Why does the sum of reaction forces not match the force component of a Free Body Cut in Abaqus?

I am using Abaqus to simulate a plate with in-plane loading. The boundary conditions allow the right edge to move up and down, the displacements on the left edge are fixed. There is no rotation...

23 February 2021 711 3 View

How to include additional force field in GROMACS?

I have a cellulose model system that is best described by the GLYCAM06 force field according to the literature. However, the set of force fields included in the GROMACS package doesn't include the...

20 February 2021 3,309 3 View

I want to simulate a system containing protein and heavy metals; which force field is most reliable for this purpose?

The protein I want to simulate has multiple heavy metals. I wanted to know which force-field I should use with GROMACS to achieve this. Most importantly, do the latest updates in the force-field...

16 February 2021 2,420 1 View

How to obtain parameters to run a simulation for benzene using CHARMM forcefield in GROMACS?

I have been reading this paper Soft Matter, 2017, 13, 1904 and in this paper, they simulate benzene in GROMACS using CHARMM. They mention that they performed simulations of benzene using the...

15 February 2021 5,561 3 View

Gromacs force field and water model recommended for protein hydrophobic study?

Dear All, I received a comment from reviewer about asking me selection of force field and water model. I choose OPLS-AAL and 3-point water model. They mentioned the combination of OPLS-AAL and SPC...

13 February 2021 1,364 3 View

Can anyone please suggest where I can find a reference for ReaxFF parameters for PTFE(Teflon) suitable for use in LAMMPS?

Trying to simulate a ice-PTFE interaction and am unable to find a reference which actually lists out forcefield parameters for PTFE-PTFE interactions using ReaxFF or even other force fields like...

08 February 2021 9,373 2 View

Anyone use GROMACS' pdb2gmx for Adenosine monophosphate (AMP) to use with CHARMM force field?

I am trying to use the following command in GROMACS to generate a CHARMM topology file: gmx pdb2gmx -ff charmm27 -f amp.pdb -o amp.gro -p amp.top The atom list in my pdb file (amp.pdb)...

01 February 2021 7,769 6 View

Is there any difference between "SEP" as a non standard residue and phohophorylated serine?

I am trying to run a molecular dynamics simulation for a ligand that contains a "SEP" residue. also, I am preparing my files using Charmm-GUI using charmm36 ff, but it says that it will rename my...

31 January 2021 6,321 1 View

Does AMBER or CHARMM force field parameters have coarsed grained side chain parameters?

I need to coarse grain the side chain with a single atom. However, what force field parameters do I have to use. Does AMBER or CHARMM have any parameters and partial charges for coarse-grained...

31 January 2021 7,091 3 View