Dear All,
I am using AMBER's implementation of pmemd.cuda to run an implicit solvent simulation. My input file is below:
minimization 01 - implicit solvent
&cntrl
imin = 1, maxcyc = 1000, ncyc = 100,
ntx = 1, ntc = 1, ntf = 1,
ntb = 0, ntp = 0, ntxo = 1, ioutfm = 0,
ntwx = 100, ntwe = 0, ntpr = 100,
igb = 1, cut = 9999.0,
ntr = 1, restraintmask = ':1-X_LASTREC_RESIDNO_X & !.H= | :X_LIG_RESIDNO_X.CG', restraint_wt=5.0,
/
The executable I am using to run this input file is: pmemd.cuda
However, the simulation fails with the following error message:
Note: ig = -1. Setting random seed to 676892 based on wallclock time in
microseconds.
| irandom = 1, using AMBER's internal random number generator (default).
CUDA (GPU): Implementation does not support the use of a cutoff in GB simulations.
Require cut > 999.0d0.
Input errors occurred. Terminating execution.
I do not know what is causing this error as the cut value set in my input file is > 999.0d0 (as required for GB simulations). Any help would be much appreciated.
Thank you.
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Received on Wed Dec 15 2021 - 12:00:03 PST
