[gmx-users] soft-core and coulomb transformation

[bharat v. adkar]

hi,
  i am pasting the xmgrace file for the both forward and reverse 
transformation of charge modification for Ala->Gly mutation.

The simulations are performed in water. when you open the file with 
xmgrace, you can clearly see the behaviour what i was describing in 
previous mails.

bharat




#
# Grace project file
#
@version 50120
@map color 11 to (255,0,0), "red"
@with g0
@    world -0.05, -5.45, 1.05, 4.45
@    view 0.150000, 0.150000, 1.150000, 0.850000
@    title "charge transformation"
@    subtitle "without soft-core potentials"
@    xaxis  on
@    xaxis  label "\xl\f{}"
@    xaxis  tick on
@    xaxis  tick major 0.2
@    xaxis  tick minor ticks 1
@    xaxis  ticklabel on
@    yaxis  on
@    yaxis  label "dG/d\xl\f{} (kJ\#{b7}mol\S-1\N\#{b7}\xl\f{}\S-1\N)"
@    yaxis  tick on
@    yaxis  tick major 1
@    yaxis  tick minor ticks 1
@    yaxis  ticklabel on
@    legend on
@    legend 0.5, 0.8
@    legend box pattern 0
@    s0 type xydy
@    s0 errorbar on
@    s0 comment "FWD/coul_fwd_dgdl"
@    s0 legend  "fwd [(Ace-Ala-Nac) --> (Ace-Gly-Nac)]"
@g1 on
@g1 hidden false
@g1 type XY
@g1 stacked false
@g1 bar hgap 0.000000
@g1 fixedpoint off
@g1 fixedpoint type 0
@g1 fixedpoint xy 0.000000, 0.000000
@g1 fixedpoint format general general
@g1 fixedpoint prec 6, 6
@with g1
@    world -0.05, -4.45, 1.05, 5.45
@    view 0.150000, 0.150000, 1.150000, 0.850000
@    xaxes invert on
@    yaxes invert on
@    xaxis  on
@    xaxis  tick on
@    xaxis  tick major 0.2
@    xaxis  tick minor ticks 1
@    xaxis  ticklabel place opposite
@    xaxis  ticklabel color 11
@    yaxis  on
@    yaxis  tick on
@    yaxis  tick major 1
@    yaxis  tick minor ticks 1
@    yaxis  ticklabel place opposite
@    yaxis  ticklabel color 11
@    legend on
@    legend 0.5, 0.75
@    legend box pattern 0
@    s0 type xydy
@    s0 line color 11
@    s0 errorbar on
@    s0 errorbar color 11
@    s0 comment "REV/coul_rev_dgdl"
@    s0 legend  "rev [(Ace-Gly-Nac) --> (Ace-Ala-Nac)]"
@target G0.S0
@type xydy
0.00 -2.203320 0.055352
0.05 -2.299345 0.0520252
0.10 -2.358355 0.145189
0.15 -2.318708 0.108821
0.25 -2.506092 0.055204
0.35 -2.201419 0.0590116
0.45 -2.484940 0.0969871
0.50 -2.433880 0.0532859
0.55 -2.462887 0.0775993
0.65 -2.619397 0.0606133
0.75 -2.622916 0.0757515
0.85 -2.517759 0.0644187
0.90 -2.636431 0.0590214
0.95 -2.599439 0.10389
1.00 -2.563080 0.0581629
&
@target G1.S0
@type xydy
0.00 4.627166 0.0879965
0.05 4.118060 0.0790556
0.10 3.916284 0.0833586
0.15 3.588531 0.0804413
0.25 2.666605 0.0928452
0.35 1.823581 0.0706488
0.45 1.047328 0.0957733
0.50 0.837857 0.0728831
0.55 0.529029 0.0765816
0.65 -0.281202 0.0716938
0.75 -0.995985 0.0706986
0.85 -1.947576 0.0761678
0.90 -2.328663 0.0707552
0.95 -2.589109 0.0834396
1.00 -3.052700 0.0640444
&


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