How to handle the multiple read keywords in the Gaussian input?

Dear All, I am trying the calculate the ROA calculations on the isotopically labelled forms of a molecule. For ROA and for the selection of isoptopes, i need to specify the input frequency of...

31 December 2018 9,452 1 View

Why the bonds or trajectories between the non-bonded atoms in the AIM molecular graph is not straight?

In the atoms in molecules calculation, we get molecular graph which represents the bonds or trajectories between the non-bonded atoms. In some cases, the trajectories between the non-bonded atoms...

07 August 2018 847 0 View

How to add Europium atomic parameter in autodock?

In one of ligand molecules, we have Europium atom. Please let me know how the atomic parameters of Europium can be added in autodock.

07 August 2017 6,060 2 View

What does the error "Two-electron integral symmetry is turned on." or "Two-electron integral symmetry is turned off." meant for in Gaussian output?

Dear All, when I optimize the structure without nosymm keyword, the job was terminated with the error "Two-electron integral symmetry is turned on". when I optimized the structure with nosymm...

01 February 2016 468 0 View

How to install NICplot in Windows?

I want to install NICplot in windows to calculate non-covalent interactions. Please anyone kindly assist me in this regard.

31 December 2015 5,605 0 View

Why does the NBO output of Gaussian doesn't give information about hydrogen bonding interactions within the molecule?

08 September 2015 7,900 2 View

How can I draw 4D gaussian grid plot in Gaussian?

I have choosen three different dihedral angle coordinates for finding the conformational stability of a molecule. When i try to view gaussian grid plot, it shows the plot like a 2D plot (angle is...

06 July 2015 10,066 2 View

How do I find the canonical molecular orbital informations from Gaussian output file?

06 July 2015 9,087 16 View

How do we use the option "anharmonic corrections" in Gaussian 09W?

04 May 2015 6,748 2 View

How do we use the option "anharmonic corrections" in Gaussian 09W?

04 May 2015 8,887 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 View

How can the modification of garden soil cause global warming?

Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...

02 March 2021 7,161 3 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

What could be some reasons why unstimulated monocytes are getting activated?

Im doing PBMC isolation -> CD14+ enrichment using magnetic beads -> stimulation setup. My negative control is just cells in cRPMI but they seem to get activated over and over again.

28 February 2021 7,883 3 View