On Wed, Jul 04, 2012, VAN DAMME Steven wrote:
>
> thermodynamic integration from La to Eu micelle
> &cntrl
> ntx=5, irest=1,
> ntpr=1000, ntave=1000, ntwr=1000, ntwx=1000,
> nstlim=3000000, dt=0.001,
> ntt=3, temp0=293.0, tempi=293.0, gamma_ln=5.0,
> ntc=2,
> ntf=2, ntb=0, cut=100.0, ipol=1,
> indmeth=1,
> icfe=1, clambda=0.0
> /
> error in reading namelist cntrl
>
The indmeth variable is in the &ewald namelist, not the &cntrl namelist.
....dac
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Received on Wed Jul 04 2012 - 09:30:03 PDT
