Happy new year to all of your!
Dear Amber experts,
I have a very large system with a cuboic solvent box that largely extends in z direction (> 1500 A) in a rod-like manner.
When trying to run a first minimization with positional restraints via pmemd.cuda, I obtain the following error:
| ERROR: c must be in the range of 0.10000E+01 to 0.10000E+04!
Following a previous recommendation on the list, I have already increased the parameter gridhi in mdin_ewald_dat.F90 to overcome a first error ("nfft3 must be in the range ...").
Is there an input parameter or another constant in the source code that could easily be changed to allow for running such a large rod-like system?
Many thanks in advance.
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
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Received on Wed Jan 01 2025 - 03:00:02 PST
