Codebase list votca-xtp / debian/1.6.4-1 tutorials / GROMACS / Methane / MP_FILES / Methane_s1.mps
debian/1.6.4-1

Tree @debian/1.6.4-1 (Download .tar.gz)

Methane_s1.mps @debian/1.6.4-1 — raw · history · blame 

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
! GENERATED BY VOTCA::CTP::TOOL:esp2multipole_s1
! N=5 Q[e]=+0.0000000 D[e*nm]=+1.3801981e-03 +1.9107162e-02 +1.7182795e-04
Units angstrom
  C +30.3000278 +1.2728199 +5.5212596 Rank 0
    +1.6238025
     P +1.3340000 +0.0000000 +0.0000000 +1.3340000 +0.0000000 +1.3340000 
  H +31.2388778 +1.4779199 +6.0334996 Rank 0
    -0.3718996
     P +0.4960000 +0.0000000 +0.0000000 +0.4960000 +0.0000000 +0.4960000 
  H +30.4900078 +0.6539700 +4.6464997 Rank 0
    -0.4818864
     P +0.4960000 +0.0000000 +0.0000000 +0.4960000 +0.0000000 +0.4960000 
  H +29.8464579 +2.2131098 +5.2108096 Rank 0
    -0.2955436
     P +0.4960000 +0.0000000 +0.0000000 +0.4960000 +0.0000000 +0.4960000 
  H +29.6246279 +0.7521799 +6.1979396 Rank 0
    -0.4744729
     P +0.4960000 +0.0000000 +0.0000000 +0.4960000 +0.0000000 +0.4960000