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Questions related from Gangotri Dey
Dear all, I have replaced one water molecule in the solvent with a Cl atom using genion. My syntax is as follows: gmx_mpi genion -s ions.tpr -o solvate.gro -p topol.top -pname NA -nn 1 -nname CL ...
07 July 2018 3,211 0 View
Dear all, I am trying to equilibrate a MnO2 surface (not cluster periodic). After the NVT run, I see that the surface is deformed. I was wondering what else can I add in my nvt.mdp to not...
08 August 2017 511 4 View
Hello all, I am a relatively new user of gromacs. Hence, I am encountering some problem. I am studying few drug molecules onto a metal oxide surface. I would like to constrain the Ramachandran...
07 July 2017 2,412 0 View
How can I do single atom calculation for a metal atom in quantum espresso?
06 June 2016 1,887 2 View
Hi I am a new user. I would like to perform vdw-DFT calculations for for my systems. However, I am facing the problem that I cannot generate the kernels in QE. Anyone has any idea how I may do it....
08 August 2015 9,476 1 View
Hello all! I am interested to know how can I compute the IR freq at room temperature. I have already computed the data with DFPT using the phonon calculations. I assume it is for 0K...
07 July 2015 3,756 2 View
