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Energy terms, Constraints, Restraints, and Solvation
Jump to new posts Re: Isomerisation Energy Landscapes by rmv @ 09/11/19 11:22 AM

The main issue here is sampling of the transition state; the simulation probably doesn't spend much time there. One approach to this is umbrella sampling, where you sample discrete regions of the rotation, with a restraint force large enough to keep
Energy terms, Constraints, Restraints, and Solvation
Jump to new posts Isomerisation Energy Landscapes by MD4DW @ 09/11/19 07:33 AM

Hey there folks, I would love to have some of your expert opinions as to the best CHARMM practices to go about my problem. I was successful at isomerizing a bond in my protein using the CONS DEHE module with a constant force. Now. however, I want to
Installation and Testing
Also, make sure you are not using UNIT 5 in an OPEN statement to read a file. For technical reasons (Fortran), unit numbers 5, 6, and 7 should be avoided.
Installation and Testing
Dear Lennart, I have changed the syntax and it seems it is working fine! Thank you
Installation and Testing
Possibly. You can test by installing without mpi and see if the problem is still there. Most mpi implementations do not allow rewinding of stdin, which can occur if your charmm input file contains a goto statement. The recommended way to run charmm
Installation and Testing
Hi! I am trying to compile charmm on another machine. I have successfully installed it on our other machines without any major problem using: ./install.com gnu xxlarge M Previously I have downloaded the mpirun package using: apt-get install libop