The CHARMM script for the NaCl ELEC tests is attached; it's nearly identical to the neon VDW script, except that there's no need to create any new residues (uses SOD and CLA) as for neon.

Here's the csh gnuplot script used to plot the resulting data:

#!/bin/csh

# DEFINE VARS
set s = shift
set h = fshift
set w = switc
set f = fswit
set t = 12a
set e = 10a

# USE INLINE DATA TO MAKE PLOT FILE; ALLOWS SHELL VAR EVAL
# INPUT READING FOR cat ENDS AT 'FIN'
cat > g.t << FIN
set dat sty linesp
set grid
set title 'Na+ Cl- ELEC vs. Distance'
set xl 'Distance'
set yl 'Energy'
plot [7:13] \
"$s$t.dat", "$h$t.dat", "$w$t.dat", "$f$t.dat", \
"$s$e.dat", "$h$e.dat" lt 7, "$w$e.dat" lt 8, "$f$e.dat" lt 9
pause -1
set term post land color solid "Times-Roman" 18
set out 'nacl-ener.ps'
replot
set out
set term x11

set yl 'Force'
plot [7:13] \
"$s$t.dat" u 1:3, "$h$t.dat" u 1:3, "$w$t.dat" u 1:3, \
"$f$t.dat" u 1:3, "$s$e.dat" u 1:3, "$h$e.dat" u 1:3 lt 7, \
"$w$e.dat" u 1:3 lt 8, "$f$e.dat" u 1:3 lt 9
pause -1
set term post land color solid "Times-Roman" 18
set out 'nacl-forc.ps'
replot
set out

FIN

# NOW RUN THE PLOT FILE
gnuplot g.t
# COMBINE 2 PLOTS WITH mpage
mpage -2 -m0 -M0 -c nacl-ener.ps nacl-forc.ps > NaCl.ps
# CONVERT TO PDF AND DISPLAY
ps2pdf NaCl.ps
xpdf NaCl.pdf &

Attached Files
8641-nacl-elec-inp.txt (0 Bytes, 504 downloads)

Rick Venable
computational chemist