10 Questions 35 Answers 0 Followers
Questions related from Uttam Kumar Basak
It is often necessary to know the parameters of Lennard-Jones (LJ) potential for various atoms. There may be database for LJ parameters. I am just curious to know how these parameters are obtained...
18 January 2016 9,686 11 View
I have a 2D system, you can think of it as a 2D sheet. There is a formation of ridges in this sheet when it is given a constant in-plane pressure. I want to model the ridge dynamics. Is there any...
25 July 2014 1,687 3 View
I am studying a dynamic process where one phase (say, phase A) slowly transforms into another phase (say, phase B) and the transformation profile (i.e. coverage area vs time plot) is sigmoidal. I...
31 May 2014 5,855 21 View
I want to calculate interaction energy between two molecules as a function of their separation. I also want to see how geometry of the molecules affects their interaction energy. Can you suggest a...
25 May 2014 1,709 16 View
I have obtained free energy of solvation in water using perturbation method with GROMACS. I want to calculate the solubility of the molecule in water. How can I do that?
14 January 2014 5,295 34 View
Fractal dimension calculated using the box counting method depends on the grid location. I have attached a file which contains the fractal dimensions obtained using ImageJ with FracLac plugin at...
06 January 2014 2,453 15 View
Antechamber from AmberTools13 is giving an error: " cannot run "..../sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit" " I have installed AmberTools13...
21 August 2013 3,993 7 View
I need a 3D structure of molecule for molecular dynamics simulation. I don't have a good chemistry background. I want a software which can assign the bond length, bond angle etc. automatically....
12 August 2013 6,542 10 View
I have used ATB (http://compbio.chemistry.uq.edu.au/atb/) server to generate topology for piroxicam molecule (having 36 atoms). It has generated topology for GROMOS96 force field with two charge...
07 August 2013 2,384 6 View
I have a .mol 3d structure of a nonligand molecule (piroxicam). I opened it in pymol and added hydrogens to it before saving it as .pdb file. Then I used this file as an input to ATB...
29 July 2013 5,011 5 View