[gmx-users] RB-coefficients of dihedral angles of triethyl phosphate itp
Rana Ali
ranadeepu2017 at gmail.com
Mon Feb 20 07:19:06 CET 2017
Dear Sir
I have downloaded the itp file of triethyl phospathe and have run it
successfully.
Could you please help me how to find out the RB coefficients (c0, c1, c2,
c3, c4, c5) for dihedral angle given in the itp file which is given below.
[ dihedrals ]
; ai aj ak al funct c0 c1
c2 c3 c4 c5
2 1 5 6 3
2 1 5 7 3
2 1 5 8 3
3 1 5 6 3
3 1 5 7 3
3 1 5 8 3
4 1 5 6 3
4 1 5 7 3
4 1 5 8 3
1 5 8 9 3
6 5 8 9 3
7 5 8 9 3
5 8 9 10 3
5 8 9 18 3
5 8 9 19 3
8 9 10 11 3
18 9 10 11 3
19 9 10 11 3
8 9 19 20 3
10 9 19 20 3
18 9 19 20 3
9 10 11 12 3
9 10 11 13 3
9 10 11 14 3
10 11 14 15 3
10 11 14 16 3
10 11 14 17 3
12 11 14 15 3
12 11 14 16 3
12 11 14 17 3
13 11 14 15 3
13 11 14 16 3
13 11 14 17 3
9 19 20 21 3
9 19 20 22 3
9 19 20 23 3
19 20 23 24 3
19 20 23 25 3
19 20 23 26 3
21 20 23 24 3
21 20 23 25 3
21 20 23 26 3
22 20 23 24 3
22 20 23 25 3
22 20 23 26 3
Thank you in advance
Warm regards
Rana
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