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Parameter Set Discussion
Jump to new posts Glycine CMAP: DRUDE vs C36m by bam @ 12/08/17 10:14 AM

Dear CHARMM community, I am puzzled by the magnitude of the CMAP correction for Gly in the latest release of the Drude polarizable force-field. In the attachment I provide the countour plots of the CMAP correction taken from the parameter files tar
Setup, I/O, and Basic questions
Jump to new posts Re: Rotation of frame along bond axis by EArtikis @ 12/06/17 05:27 PM

That makes more sense - yes, the initial coor orie bond was not picked up, as the correct syntax is the one you provided with the select command. The coor print gives final coordinates for bond as: 14 0.00000 0.67935 0.0000
Energy terms, Constraints, Restraints, and Solvation
Jump to new posts Re: Average pressure from the .dcd file by DIXIT123 @ 12/06/17 02:34 PM

Finally, I am getting the average value of pressure. The average value of pressure is close to 1 atm. For lipid bilayer I took the average value of PIZZ as the average pressure. I am very grateful to you for your help and support. With best rega
QM/MM Discussion and Questions
Jump to new posts Re: Linking Gamess-US with Charmm by rmv @ 12/05/17 04:52 PM

There are some hints in the gamess.doc file for building a custom executable which combines CHARMM and GAMESS. Some editing of the GAMESS source code files seems to be required.
QM/MM Discussion and Questions
My best guess, based on the above, is that the CHARMM program was not properly compiled to use the GAMESS interface. Since that code is at least ten years old and I've never used it, I don't have much more to offer. However, as Lennart has already