Aten does not load force field files
sturgman opened this issue · comments
sturgman commented
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.
Alin Marin Elena commented
Hi,
can you share the forcefield file in question? if not public can you email it?alin@elena.space
Alin
sturgman commented
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
Tristan Youngs commented
Utterly dumb mistake by me - forcefields code was trying to get filename(s) from the open grids dialog. Fixed in 2f31b0f.