From: Mayne, Christopher G (
Date: Fri May 22 2015 - 10:21:44 CDT


There are two separate errors at hand here.

1) The Gaussian job terminated in error because the maximum number of steps were exceeded. From the log file at line number 33551:
Optimization stopped.
    -- Number of steps exceeded, NStep= 100

This tends to occur when a) there is no interaction minimum and the water molecule moves away from the organic molecule, or b) the minimizer get stuck between two very similar states near the minimum energy. If you load the log file into FFTK for visualization, you should be able to tell which of these has occurred here.

2) The FFTK error is because you didn't correctly assign the atom names for each Gaussian log file. It seems that you have a water interaction scanning a carbonyl group. FFTK generates 3 separate water interactions for carbonyls, by default, and names them as <atom name>-120a, <atom name>-120b, <atom name>-180. When loading the target data into the GUI, FFTK tries to assign the atom name based on the filenaming conventions. You will need to manually change this. I was pretty sure that I changed this behavior in the 1.9.2 release so that FFTK would correctly recognize this naming for carbonyls, but I'll have to check that.

Christopher Mayne

On May 21, 2015, at 11:21 PM, Abhishek TYAGI wrote:


I am using VMD-1.9.2 to build parameter for a organic molecule. I have successfully finished the guidelines before video 5-charges-2-optimize, while running Run Optimisation, I got the error says "error", the error file is attached, including the other file which I get error while running Gaussian.
Therefore, two problems I faced:
1. The molecule have about 10 ACC and 10 DOC files, I run the gaussian to obtain the log file, all run successfully except one not PRLD-DON-C2.gau with error in output log file (attached).
2. I tried to understand the error, but not successful in this, therefore, I tried next step of optimisation including and excluding this error log file, in both the cases I got error, the file named error-opt.log (attached) have the information.

Could you please tell me what to be done to solve this error.

Thanks in advance