Dimitris K. Zaouris

4 Questions 6 Answers 0 Followers

Questions related from Dimitris K. Zaouris

Which is the best program to create input files for Tinker?

I want to do some molecular dynamics simulations using Tinker and since this my first attempt I would like to know which is the best software to create input files. Thank you in advance!!!

06 June 2015 1,325 4 View

What is the proper command to calculate rotational constants with Gaussian 03?

I would like to calculate both the rotational constant B and the centrifugal distortion constant D of HBr (for start) using Gaussian 03. Does anyone know what the proper command for this task is?

03 March 2014 1,770 5 View

Anyone help with a solution to a Gaussian calculation error?

I am trying to run a geometry optimisation and frequency calculation using Gaussian and I get the following error: Problem with coordinate system. Error termination via Lnk1e in...

02 February 2014 7,826 2 View

Characterisation of self-assembled monolayers?

Can anyone suggest the best way to characterise a self-assembled monolayer (SAM), grown on a gold surface?

11 November 2013 4,311 6 View