NAMD2.6 - 1D Periodic Boundary and PME - FATAL ERROR: PME requires periodic boundary conditions.

From: Greg Guthe (gguthe_at_gmail.com)
Date: Thu May 21 2009 - 15:32:47 CDT

Hi,

Does PME require periodic boundaries for all three dimensions? I'd
like a periodic boundary and PME for just one, but NAMD throws "PME
requires periodic boundary conditions." Is the only solution to make a
wide periodic box or am I implementing something wrong?

Thanks,
Greg

Related: http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/7876.html

I'm using this config file:

# Input Parameters
amber yes
ambercoor doesitexplode.rst7
parmfile doesitexplode.parm7

# Output Parameters
outputname ./doesitexplode
binaryoutput yes
restartfreq 1000
DCDfreq 100

# Timestep Parameters
numsteps 10000

timestep 1.0 # (fs)

# Simulation Space Partitioning Parameters
cutoff 12
switching on
switchdist 10
pairlistdist 14.5
splitpatch hydrogen

# Basic Dynamics Parameters
exclude none
temperature 300 # (K) room temp 20C

# Periodic Box Boundaries
cellBasisVector1 0 0 25
cellOrigin 0 0 0
#wrapAll on

# Particle Mesh Ewald (PME)
PME yes
PMEGridSpacing 1.0
#PMEGridSizeZ 2
fullElectFrequency 5

# Cylindrical Harmonic Boundary Conditions
#cylindricalBC on
#cylindricalBCCenter 0 0 10
#cylindricalBCr1 50
#cylindricalBCl1 1500 # i.e. long
#cylindricalBCk1 50

# Fixed Atom Parameters
#fixedAtoms yes
#fixedAtomsFile fixedfixed.pdb

# Langevin Dynamics Parameters
#langevin yes
#langevintemp 300

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