My recent research interests have moved me into quantum chem calculations and I have some questions regarding GAMESS that I hope you may be able to address.
I have been investigating the effect of a bound ligand on the UV excitation of a tryptophan residue. I have been able to perform TDDFT calculations to find the lowest excitation of the tryptophan residue and produce results consistent with experiment and other computational investigations. However, I am now trying to investigate how the ligand in close proximity to the residue alters this excitation. I was hoping to represent the ligand as an Effective Fragment Potential, but am having difficulty with this as it seems that this method is only valid for water. In your opinion how should I approach this problem?
Hello Travis,
I am not familiar with potential fragments but I attach the input keys. Note that if you search fragment in pdf you will find some inputs that maybe could help you.
Sorry for couldn't be more specific, but in initial step could help you.
I hope it help you,
Joaquim Mª Rius Bartra
Universitat Autònoma de Barcelona
EFP2 fragments are not (yet) implemented in GAMESS. Instead, you could use the FMO technique (fragment molecular orbitals).
Good luck! Best regards,
François P. Rotzinger
Thank-you Dr. Rotzinger. This is of great help. May I ask, does the FMO technique capture dispersion information?
Thanks again.
According to the manual, dispersion can be included. You will have to check in the manuals (INPUT.DOC and REFS.DOC) and the original literature, whether it can be included for excited states calculated with TDDFT.
Best regards,
François P. Rotzinger
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