i want to calculate spatialdistribution function using travis?can anybody help me
conversion .zmat file to pdb? software to view .zmat file?
06 July 2017 2,364 3 View
i want to calculate the friction coffiecient of water in nanotubes i need to compute the force between water and carbon atoms.
01 February 2017 4,645 13 View
i am using [bmim][tfsa] between graphite slabs ,how to calculate density profile,rdf,msd?
07 August 2016 6,829 0 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 think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...
28 February 2021 6,282 9 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
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
Does anyone know of applications of multiple sums of a sequence? I know of the Multiple Zeta values (which is a multiple sum of 1/N^s). This has multiple applications in quantum physics, QED,...
08 February 2021 8,047 12 View
I have transformed a drought-related gene of 1.7kb into pGEMt vector (E.coli DH5 alpha strain). After sequencing the plasmids (3 replicates) 4 changed amino acids are visible at different...
06 February 2021 336 3 View
Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...
25 January 2021 9,474 3 View
I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...
24 January 2021 1,149 18 View
Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...
20 January 2021 6,024 3 View
A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...
19 January 2021 9,883 3 View