Recent content by angura

Update: I now have the results of the Gaussian job and computed the ESP (actually RESP) charges. Since I only have a cluster and not the extended structure, there are some differences between the charges on the atoms near the center and at the edge. In the paper I quoted, they say they...

Hi alexm, thanks once again for your explanations. I looked at the structure in that paper and really seem to have overlooked these capping hydrogens. Thanks a lot, I will prepare a similar system and try it out :) The reason I asked about the difference of these bonds for modelling...

Hi alxm, first of all many thanks for your quick and detailed reply! I also thought about somehow "terminating" some of these free nitrogens with something similar to Zn, but I wasn't sure, if this would be valid. Here is a...

Hi there, I'm trying to reconstruct the ESP charges that have been determined in a paper using a Gaussian-like quantum chemistry program. While I understand the basic notion of the iterative procedures to approximate the wavefunctions etc., I'm not a chemist and so I'm having problems with...

At which position does it complain, that filename should be scalar? Could you post a minimal example of your code?

Hi there, as the title already suggests, I'm currently a phd student focusing on molecular simulation of diffusion phenomena. I took this position, because I'm very interested in the application and development of simulation methods in general. However, for my taste there is simply way to...

Thanks for your answer! That's exactly what I'm looking for. I'm still having a little trouble though, because the numbers that should be in the filenames are integer values and I don't know how to convert them into characters. It's supposed to work with the simple write - command, but somehow...

Hi, I looked around in some forums, but couldn't find a good answer to this problem: my programmes produce several output files. When the programm is finished, I add certain simulation parameters to the file name, so that I see later, to which simulation run this file belongs. (for example...