Commit 79fdc07a authored by Jony's avatar Jony

Added missin files to DL_MESO_DPD folder

parent e3c23a54
Number of nodes used in calculations ?
nchist: 0 10 0 10 0 0 0 0 0 0
Charges for SPECIES type A :
Charges for SPECIES type B :
Charges for SPECIES type C :
Charges for SPECIES type D :
chg= 0.2000 -1.0000 0.6000 1.0000
Number of snapshots: 11
<P_x>, <P_y>, <P_z>:
1.004169E+00 2.898942E-01 -1.434444E+00 -6.251265E-01 1.620951E-01 4.372775E-01
error:
7.907981E-01 3.949007E-01 7.273669E-01 2.906167E-01 3.410938E-01 4.811729E-01
<P^2>/V:
6.322489E-01 2.169365E-01
error:
2.328649E-01 6.785635E-02
<p^2>:
1.319790E+00 8.467037E-01
error:
1.315487E-01 1.129629E-01
# nspe, nmoldef, nusyst, nsyst, nbeads, nbonds
3 2 1 5 5 2
# dimx, dimy, dimz, volm
3.000 3.000 3.000 27.000
# keytrj, srfx, srfy, srfz
0 0 0 0
# SPECIES:
# namspe, amass, rcii, lfrzn
A 1.000 1.000 0
B 1.000 1.000 0
C 1.000 1.000 0
# MOLECULES:
# nammol
AB
AC
# Simulation name:
Simple test
# BEADS:
# global, species, molecule, chain
1 1 0 0
2 1 1 1
3 2 1 1
4 1 2 2
5 3 2 2
# BONDS:
# extremes of the bond
2 3
4 5
# --- TRAJECTORIES --- (key = 0 )
# mglobal, x, y, z
# time, mbeads, dimx, dimy, dimz, shrdx, shrdy, shrdz
0.000 5.000 3.000 3.000 3.000 0.000 0.000 0.000
# snapshot number: 1
1.0 1.471873E+00 1.525203E+00 1.507395E+00
2.0 1.364570E+00 2.228593E+00 2.475293E+00
3.0 1.300679E+00 2.256132E+00 2.340013E+00
4.0 2.306000E+00 2.535871E+00 2.718987E-01
5.0 2.292338E+00 2.576789E+00 2.972781E-01
# time, mbeads, dimx, dimy, dimz, shrdx, shrdy, shrdz
0.020 5.000 3.000 3.000 3.000 0.000 0.000 0.000
# snapshot number: 2
1.0 1.443747E+00 1.550407E+00 1.514791E+00
2.0 1.403396E+00 2.234155E+00 2.504685E+00
3.0 1.294301E+00 2.264003E+00 2.309210E+00
4.0 2.296760E+00 2.511000E+00 2.881257E-01
5.0 2.297256E+00 2.563023E+00 2.750665E-01
# time, mbeads, dimx, dimy, dimz, shrdx, shrdy, shrdz
0.040 5.000 3.000 3.000 3.000 0.000 0.000 0.000
# snapshot number: 3
1.0 1.415620E+00 1.575610E+00 1.522186E+00
2.0 1.444185E+00 2.239136E+00 2.537687E+00
3.0 1.285960E+00 2.272457E+00 2.274797E+00
4.0 2.287877E+00 2.466031E+00 3.080055E-01
5.0 2.301818E+00 2.569355E+00 2.492021E-01
# time, mbeads, dimx, dimy, dimz, shrdx, shrdy, shrdz
0.040 5.000 3.000 3.000 3.000 0.000 0.000 0.000
Number of nodes used in calculations ?
# Check of beads: i, ltp(i), ltm(i), mole(i)
1 1 0 0
2 1 1 1
3 2 1 1
4 1 2 2
5 3 2 2
# Check of molecules: nammol(i), nbdmol(i), nbomol(i), nmol(i)
AB 2 1 1
AC 2 1 1
# Total number of molecules = 2
# Check of bonds: bndbtl(i,1), bndbtl(i,2)
2 3
4 5
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