Skip to content

GitLab

Switch branch/tag
Find file Normal viewHistoryPermalink
improper.psf 1005 Bytes
Newer Older
peastman's avatar
Created test case for CHARMM impropers fix  
peastman committed
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38 
PSF CMAP CHEQ

       2 !NTITLE
**                                                                              
*  Minimal file defining a single improper torsion                     

       4 !NATOM
       1 AAL  3    ALA  C      32   0.340000       12.0110           0   0.00000     -0.301140E-02
       2 AAL  3    ALA  CA     22   0.700000E-01   12.0110           0   0.00000     -0.301140E-02
       3 AAL  3    ALA  OT2    72  -0.670000       15.9990           0   0.00000     -0.301140E-02
       4 AAL  3    ALA  OT1    72  -0.670000       15.9990           0   0.00000     -0.301140E-02

       0 !NBOND: bonds

       0 !NTHETA: angles

       0 !NPHI: dihedrals

       1 !NIMPHI: impropers
       1       2       3       4

       0 !NDON: donors

       0 !NACC: acceptors

       0 !NNB

       0       0       0       0

       1       0 !NGRP NST2
       0       0       0

       1 !MOLNT
       1       1       1       1

       0       0 !NUMLP NUMLPH

       0 !NCRTERM: cross-terms