No it does not. The capabilities of pmemd.cuda are spelled out on
ambermd.org/gpus
HTH,
Jason
On Sun, Oct 9, 2011 at 6:35 PM, E. Nihal Korkmaz <enihalkorkmaz.gmail.com>wrote:
> 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Oct 09 2011 - 18:30:02 PDT
