When I compare the energy between these two simulations, I found a gap of energy about 4 Kcal/mol.
Please post a small test case that reproduces the issue.
Thanks,
Stan
stan,
it appears, that there are some overlapping issues at play here and i am already in the process of trying to track them down individually. even for lj/cut/tip4p/cut there are changes in energy when tilting the box without moving any atoms. in the process i also found that some tip4p related code in USER-OMP hasn’t been updated for the changes in Domain::closest_image(), so i am doing that, too.
axel.
Using tip4p force field potential in non-orthorhombic cells is very important for me and my colleagues.
I would like to know is there any chance that the problem of tip4p to be solved?
With best regards
Soroush
The test case that I used to reproduce the issue is the following:
Input file parameters:
units real
atom_style full
boundary p p p
read_data ice-viii.data
set type 2 charge -1.1128
set type 1 charge 0.5564
pair_style lj/cut/tip4p/long 2 1 1 1 0.1546 8.5
kspace_style pppm/tip4p 1.0e-5
pair_coeff 1 1 0.0 0.0
pair_coeff 2 2 0.1852 3.1589
pair_coeff 1 2 0.0 0.0
bond_style harmonic
bond_coeff 1 450 0.9572
angle_style harmonic
angle_coeff 1 55 104.52
run 0
Input data-file structure:
24 atoms
2 atom types
16 bonds
1 bond types
8 angles
1 angle types
0.0 4.4492998123 xlo xhi
0.0 4.4492998122 ylo yhi
0.0 6.4130001068 zlo zhi
#1E-5 0.0 0.0 xy xz yz
Atoms
1 1 2 -0.8476 0.0 1.112324953 0.686909254
2 1 1 0.4238 0.0 1.849640711 1.241428571
3 1 1 0.4238 0.0 0.375009195 1.241428571
4 2 2 -0.8476 0.0 3.336974859 5.726090901
5 2 1 0.4238 0.0 2.599659234 5.171571345
6 2 1 0.4238 0.0 4.074290485 5.171571345
7 3 2 -0.8476 2.224649906 3.336974859 3.89340926
8 3 1 0.4238 2.224649906 2.599659234 4.447928815
9 3 1 0.4238 2.224649906 4.074290485 4.447928815
10 4 2 -0.8476 2.224649906 1.112324953 2.519590847
11 4 1 0.4238 2.224649906 1.849640711 1.965071483
12 4 1 0.4238 2.224649906 0.375009195 1.965071483
13 5 2 -0.8476 0.0 3.336974859 2.290159233
14 5 1 0.4238 3.711984187 3.336974859 2.844678598
15 5 1 0.4238 0.737315758 3.336974859 2.844678598
16 6 2 -0.8476 0.0 1.112324953 4.122840874
17 6 1 0.4238 0.737315758 1.112324953 3.568321318
18 6 1 0.4238 3.711984187 1.112324953 3.568321318
19 7 2 -0.8476 2.224649906 1.112324953 5.496659286
20 7 1 0.4238 2.961965532 1.112324953 6.051178842
21 7 1 0.4238 1.487334148 1.112324953 6.051178842
22 8 2 -0.8476 2.224649906 3.336974859 0.91634082
23 8 1 0.4238 1.487334148 3.336974859 0.361821456
24 8 1 0.4238 2.961965532 3.336974859 0.361821456
Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24
Angles
1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24
Masses
1 1.00
2 16.00