Aten does not load force field files

[sturgman]

I am working with Windows 7 and version 2.1. I have reproduced this with the my own force field files and with force field files that come standard with aten. When I select a file to open, nothing happens in aten. No error message. No force field loaded.

[alinelena]

Hi,

can you share the forcefield file in question? if not public can you email it?alin@elena.space

Alin

[sturgman]

Hey Alin,

You can use the opls force field that comes with aten. My custom one is:

# saft-mie force field from Herdes, Totton, and Muller (Fluid Phase Equilibria) 2015
# Coarse grained force field for the molecular simulation of naturalgases and condensates

name "saft mie"
units K

uatypes
1       T       C   46.07       "nbonds=1 ~C(nbonds=1)" "United atom toluene"
2   D_mid   C   42.585      "nbonds=2 ~C(nbonds=2) ~C(nbonds=1)" "United atom mid dodecane"
3   D_end   C   42.585      "nbonds=1 ~&2" "United atome end dodecane"
4   W   O   18.015      "nbonds=0"     "United atom water"
end

#TYP    AT      CHARGE  EPSILON SIGMA
inter lj
1       T       0.0     411.87  4.266
2   D_mid   0.0 378.56  4.351
3   D_end   0.0 378.56  4.351
4   W   0.0 378.87  2.915
end

bonds constraint
T     T     2845    4.266
D_mid D_mid 2845    4.351
D_mid D_end 2845    4.351
end

angles harmonic
D_mid D_mid D_end 0.8130463 157.6
end

[trisyoungs]

Utterly dumb mistake by me - forcefields code was trying to get filename(s) from the open grids dialog. Fixed in 2f31b0f5e8bf651a5a7dbd627523ed6420c5a0d0.