I want to know the driving force for different anti-solvent crystallization. How to calculate or measure it? Thanks
The figure shows DSC cooling (blue) and 2nd heating (green) curves (step: 10 K/min) for a commercial sample supplied as Atactic Polypropylene (APP). The heating curve illustrates two major...
03 March 2021 5,857 3 View
My study consists simple corrosion inhibitors in salty brine. Right now I just fit my circuit with randles with CPE. Just wondering how the slop can given more info of the experiment. Or any...
01 March 2021 6,474 3 View
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
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
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
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
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
Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...
19 February 2021 8,351 2 View
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
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