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rmcgibbo / openmm-webbuilder

JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.
http://builder.openmm.org
GNU General Public License v3.0
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Specifying water model for AMBER input files? #21

Open frabjous5 opened 10 years ago

frabjous5 commented 10 years ago

I just tried creating a script using AMBER prmtop and inpcrd files as inputs. I noticed that Script Builder still provides an option to select a water model, but I didn't see that information used anywhere in the script. Is it actually used anywhere and if not, would it be better to gray out the field?

rmcgibbo commented 10 years ago

Good call. When loading from amber files, there are special ways to specify implicit solvent (but explicit, if desired, just has to be in the input files). But yeah, the current water menu doesn't have any effect and shouldn't be there.