I would like to add in extra point of charge in my molecule system (EP) and calculate the resulting RESP charges. Parameters for the EP has been defined in a separate frcmod file. However, I am not sure on how to incorporate the EP into the RESP calculation. I have generated the .esp file beforehand from a QM calculation (Gaussian 09). Any help would be greatly appreciated. Thanks! FYI, I am using AMBER16. P.S. Somehow cannot post in the AMBER mailing list, hence asking here.

  • $\begingroup$ upjv.q4md-forcefieldtools.org/RED take a look through the documentation section. Hope it will help You $\endgroup$ – alex Mar 16 '18 at 21:53
  • $\begingroup$ @alex personally I couldn't run RED programs properly. They are quiting error again and again. I run "perl Ante_RED-1.5.pl file.pdb" after that it gave you guassian *.com files, I run these gaussian files and then tried to run RED-vIII.52.pl, first it couldn't recognize gaussian log file and then I opened codes and read them, and change "guass-out.log" (which red program generated itself) Mol_red1.log, then I run again and this time it says: The initial P2N file can not be found I corrected and run again, this time gave different error. Is there a basic way for this? $\endgroup$ – Baris Vvolf Feb 7 '19 at 6:20

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