Hello,
So I have downloaded a PDB for a protein from rcsb.org, which I have imported into Gaussian Software. I want to see how it interacts with other molecules, but when I open the protein and paste the molecule surrounding the protein and run the calculation with OPT+Freq with the simplest settings, the program fails to calculate. To see if the program was understanding the protein, I then tried running a calculation with the protein by itself for NMR, yet it again failed to run. What am I doing wrong?
The more information you can give us, the more likely it is that one of us can give you a helpful answer. If you name the pdb file, we can check if the file contains unusual features which may cause problems. What error message did you get from the program?
If you can post the error messages (last 25 lines of your log file), it would be easy to solve the problem.
Krishnamoorthy Arumugam Im seeing some memory error? I have 24gb ram with only 28% used. Do I need to manually allocate more ram? Thanks for the help.
Annemarie Honegger Link to pdb: https://www.rcsb.org/structure/1IL6
I am doing NMR (Giao) Ground State Hartree-Fock Default spin 3-21g charge 0 singlet spin. Everything else is default.
Error: Out-of-memory error in routine STVDrv-2 (IEnd= 216541930 MxCore= 33554432)
Use %mem=207MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in C:\G09W\l302.exe at Fri Aug 21 16:25:01 2020.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1
Thanks for the help.
Anwesh Pandey I looked a bit into, but that does not seem simple. Is there a link for step by step instructions. I am really new to all of this. Thanks for the help.
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