Dear all,
I prepared a very large system using SIRAH; when I try to run a
minimization, pmemd stops after reading the input and complains:
! ERROR: nfft1 must be in the range of 6 to 512!
! ERROR: nfft2 must be in the range of 6 to 512!
! ERROR: nfft3 must be in the range of 6 to 512!
In an earlier post it was suggested to change the parameter 'gridhi' in
mdin_ewald_dat.F90 to a higher value (e.g. from 512 to 1024) and recompile.
My question is:
What is a reasonable value for gridhi?
I assume (from AmberManual section 20.7.2) that it should be >= the box
dimension for all systems I want to simulate, is this correct?
Many thanks in advance.
Best,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
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Received on Thu Apr 20 2023 - 07:30:02 PDT
