Dear all,
For FEP calculations, does pmemd.cuda work? I wanna use GPUs to do TI
calculations.
I tried but got the following error, using the input parameters I am copying
below. I couldn't figure out what i am missing.
Thanks,
Nihal
| ERROR: icfe must == 0!
| PMEMD 10 does not support free energies via thermo integration
calcs!
| Please use sander 10 instead.
| ERROR: clambda is only used if icfe != 0!
Input errors occurred. Terminating execution.
&cntrl
imin=0,
ntb=0,
ntx=5,
irest=1,
ntpr=200,
ntwr=200,
ntwx=200,
ntwe=200,
nstlim=500000,
dt=0.002,
icfe=1,
clambda=0.21132,
klambda=1,
ntt=3,
temp0=283.15,
tempi=283.15,
ig=-1,
tautp=1,
gamma_ln=20,
ntp=0,
pres0=1,
taup=1,
ntc=2,
tol=0.00001,
ntf=2,
ntb=0,
dielc=1,
cut=9999,
rgbmax=12,
ipol=0,
ifqnt=0,
igb=5,
saltcon=0.20,
rgbmax=12,
ioutfm=1,
nscm=100,
&end
--
Elif Nihal Korkmaz
Research Assistant
University of Wisconsin - Biophysics
Member of Qiang Cui & Thomas Record Labs
1101 University Ave, Rm. 8359
Madison, WI 53706
Phone: 608-265-3644
Email: korkmaz.wisc.edu
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Received on Sun Oct 09 2011 - 16:00:03 PDT
