How can the MOLDEN_WRITE(SCF) be switched on in PSI4?

09 October 2015 8,411 1 View

Is there any difference between using Gaussian distribution and pseudo Voigt profile in the curve fitting of XPS data?

Recently, I have written a Python program, which can fit the XPS data to a Gaussian distribution. The sample I used in XPS experiment is PMMA. The data were fit well to the Gaussian distribution...

05 June 2015 964 3 View

What command do I use when I want to calculate the surface tension on GROMACS?

I have a system with two interfaces, and I would like to calculate the surface tension.

09 October 2014 9,175 1 View

In GROMACS, is it possible to select the atoms according to their Cartesian coordinates?

I would like to select the atoms according to their z coordinates. For instance, if I want to select all the atoms with the z coordinate values equal to or larger than 50 Angstroms (I do not care...

08 September 2014 300 3 View

Is the characteristic ratio of a polymer dependent on its density?

It is well known that the characteristic ratio can be used for the analytic calculation of end-to-end distance and the gyration radius of a polymer with a Gaussian coil structure. The...

08 September 2014 1,954 3 View

How should I edit the index file for the calculation of order parameter of polymer carbon backbone using g_order on GROMACS?

The gromacs manual says that the order parameter is calculated by inputting the angle between a vector and the z axis into an equation. So, if I would like to calculate the order parameter of the...

07 August 2014 1,217 12 View

How can I use the final structure of one simulation as the initial structure for another simulation on GROMACS?

Say, I have performed a NVT simulation, and have got a trajectory file. After that, I would like to extract the final frame and change the dimension of the system, and use it for another NVT...

06 July 2014 6,140 5 View

How can I plot the energy as a function of torsion angle on GROMACS?

Which command do I need to use? To my knowledge, the g_angle and g_energy commands can only plots the torsional energy as a function of simulation time.

06 July 2014 8,274 1 View

Is there any work in the literature comparing the surface tension of spin-cast thin film of PMMA with different tacticities?

If I prepare thin films of atactic and isotactic PMMA by spin-coating method and measure contact angles of deionized water on these films under room condition, are the contact angles of these two...

06 July 2014 5,044 1 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

Buffer to disrupt platelet alpha granules for PF4 quantification?

Hello! I want to quantify by ELISA the secreted (from platelets poor plasma) and the non-secreted (from platelet lysate) PF4 before and after TRAP stimulation. I will use the ELISA from R&D...

03 March 2021 1,499 2 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View

What techniques can I use to determine the miscibility of polymer blends?

The term miscibility refers to the single-phase state in thermodynamics. I do not mean the compatibility of different components. To determine the miscibility I know several techniques such as...

03 March 2021 4,107 4 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How do I determine the degree of polymerization of PEG 400 based on NMR integration?

Hello, I am working on the photocatalytic degradation of PEG 400. I would like to know if it's possible to determine the degree on polymerization based on NMR integration, or by the MW of the...

02 March 2021 6,186 3 View

How to polymerize TEOS?

I want to polymerize TEOS on a surface. I know that NH4OH is a preferred catalyst and an alcoholic solvent should be used .But I can not find certain amounts of each material to use. Does any one...

02 March 2021 1,404 6 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View