hatuey

Hi Michael, Here are the XYZ, MOL2 and SDF files (whcih I think are ok). Regards, Hatuey

Hello Michael, Thank you very much for your answer. The executable MOPAC name is MOPAC2016. Now is showing the correct methods. I think that I have to close/open the program..., so, point 1: solved! The file is attached here. Using Mocal2012, I reorder the atoms connections in order to scan for the specific dihedral, but have to put scan data manually. Regards, Hatuey

Hello Michael, The executable MOPAC name is MOPAC2016. Now is showing the correct methods. I think that I have to close/open the program..., so, point 1: solved! The file is attached here. Using Mocal2012, I reorder the atoms connections in order to scan for the specific dihedral, but have to put scan data manually. Regards, Hatuey

Hello, First, congratulations! I started playing with MoCalc2012 and I am very impress. I am trying to use it to setup Potential Energy Surface calculations with MOPAC. I am having some issues. 1-) The windows to setting the MOPAC calculations only shows three methods (MNDO, AM1 and PM3) whereas in the manual appears more modern methos like PM7 (I am changing manually). 2-) When modifying the Z-matrix in order to setup the coordinate scan (in our case, we are concerned with a dihedral scan), the...

Dear David, Thank you for your answer (and sorry for the delay). Does ‘the folder’ mean particular directory/subset of directories? The folder structure is something like: D:\Medidas\Name Lastname\Name2\2018-06-13 Do they differ from other directories? I copy some files to a shorter path, like C:\Temp, with the same results. Can you use elimination to find files in the directory that cause the crash (if it occurs in automated data file preview)? It is not about the files. The problem occurs just...

Dear David, Thank you for your answer (and sorry for the delay). Does ‘the folder’ mean particular directory/subset of directories? The folder structure is something like: D:\Medidas\Name Lastname\Name2\2018-06-13 Do they differ from other directories? I copy some files to a shorter path, like C:\Temp, with the same results. Can you use elimination to find files in the directory that cause the crash (if it occurs in automated data file preview)? It is not about the files. The problem occurs just...

Hello, I am facing the following problem in Windows 7 32bits: Each time I try to load a file, after went to the folder, Gwyddion crash. I downloaded version 2.49, 2.50 and Nightly snapshots, but the error continues. My antivirus is Avira. Regards, Hatuey

Hello, I had CIF2CELL running well. After updating my system (OpenSUSE Tumbleweed)...