17 Questions 10 Answers 0 Followers
Questions related from Krishna Pal Singh
Can anyone provide me the Crystal Unit Structures (in mol2 format or in pdb) including connections in the files of oxides Y2O3, Bi2O3, In2O3 and Sb2O3.
03 March 2018 4,611 4 View
Please tell me tools for Quantum Chemistry/Quantum Mechanics DFT Calculation studies. Software for Windows and Linux platform, free and commercially available.
02 February 2017 6,751 3 View
I have to find out HOMO and LOMO values using semi-empirical level with use of PM6 method in Material studio? Because in Material studio VAPM base calculation not gives the HOMO and LOMO values.
08 August 2016 6,312 2 View
Heat of Formation of Metal oxides using insilico tools or software?
08 August 2016 9,082 1 View
I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...
03 March 2016 5,799 0 View
I am dealing with amino acid adsorption studies using MD simulation(gromacs), which type of analysis i have to do? And how to display g_rama graph in gnuplot ?
03 March 2016 6,888 0 View
Can anyone recommend any tool to determine the antigenicity, immunogenicity of a protein sequences?
01 January 2016 2,786 14 View
I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...
10 October 2015 4,086 0 View
10 October 2015 4,132 0 View
I have made tio2 cluster of 2 nm, after that i have run Dmol3 descriptor calculation using Material Studio. After 1 hour error: scf iterations not converged in 50 iterations error: dmol3 exiting...
09 September 2015 9,794 1 View
09 September 2015 1,916 2 View
How can we solve the problem of SCF convergence error in Dmol3? I am detailing with metal oxide cluster, calculating HOMO and LOMO descriptor Using Material Studio and it was showing problem of...
09 September 2015 4,532 4 View
I have already run 10ns of simulation on gromacs 4.5.3 and i have to do do_dssp on 4.5.5 of gromacs analysis, for that i have to convert my tpr file to tpx format. plz any one send me command for...
01 January 2015 3,563 1 View
How can we performed do_dssp analysis in gromacs, this command is not working in gromacs. Please any one help me.
11 November 2014 9,898 7 View
Can anyone tell me if "molecular dynamics force fields" are suitable for the modeling of molecules with extended aromatic systems, or for the modeling of interactions between such nanomaterial...
10 October 2014 3,488 3 View
I want to create graphene oxide topology files that are not included in GROMOS96 53a6 force field (JCC 2004 vol 25 pag 1656). How can I make topology and itp files for graphene oxide for above...
10 October 2014 2,636 2 View
09 September 2014 5,735 3 View
