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Dear OpenMM developers:
When I was using MTSIntegrator/MTSLanveginIntegrator, my water box was vaporized immediately. However, when using LangevinIntegrator or VerletIntegrator, everything seems go…
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Hello,
I used Charmm-gui to insert a complex protein into a custom lipid membrane (POPE,POPG), and I ran the simulation in Gromacs (using the amber forcefields). Now, we need to move the system to th…
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Hello!
I was trying to backmap a system containing a protein embedded in a POPC membrane.
After running my system through CG2AT using the charmm36-jul2021 atomistic forcefield and martini_3-0_ch…
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I'm getting some weird behavior from pytraj when attempting to write out a frame from a .dcd trajectory produced by CP2K to an .rst7 file. This is best demonstrated by the following comparison to the …
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Application: Chemshell 23.0.1
Link: [Installing ChemShell — Py-ChemShell 23.0.0 documentation](https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fchemshell.org%2Fstatic_files%2Fpy-ch…
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CMAPs are used in some biopolymer force fields but absent from the SMIRNOFF spec.
One detail that maybe should be specified is the order of the spline used to interpolate between gridpoints. There …
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This is somewhat related to an old closed issue #590
What is the most convenient way of building a system with a 4P water model, for example for the sake of running simulations in acemd? I tried p…
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Dihedral terms (whether periodic or Ryckaert-Bellemans) are assigned such that those without wildcard characters are considered more specific than those containing wildcard characters, and are given p…
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Hi, I am not sure if this is the right place to ask for help. If not, sorry for this.
Actually I want to titrate a few residues at the TM regions of a membrane protein. I tried but didn't find any…
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I'm investigating a problem (https://github.com/openmm/openmm/issues/3815) in which the ACE patch for the CHARMM polar force field didn't get converted correctly. Part of the problem is in how it mat…