PARM99+parm@Frosst subset for alkanes, alcohols, and ethers
CT 12.01         0.878   PrmIdMass001   sp3 aliphatic C
HC 1.008         0.135   PrmIdMass002   H aliph. bond. to C without electrwd.group
H1 1.008         0.135   PrmIdMass002   H aliph. bond. to C with 1 electrwd. group
H2 1.008         0.135   PrmIdMass002   H aliph. bond. to C with 2 electrwd.groups
H3 1.008         0.135   PrmIdMass002   H aliph. bond. to C with 3 eletrwd.groups
HO 1.008         0.135   PrmIdMass002   hydroxyl group
OH 16.00         0.465   PrmIdMass003   oxygen in hydroxyl group
OS 16.00         0.465   PrmIdMass003   ether and ester oxygen

C   H   HO  OH  OS
CT-CT  310.0    1.526  PrmIdBond001    JCC,7,(1986),230; AA, SUGARS
CT-HC  340.0    1.090  PrmIdBond002    changed from 331 bsd on NMA nmodes; AA, SUGARS
CT-H1  340.0    1.090  PrmIdBond002    changed from 331 bsd on NMA nmodes; AA, RIBOSE
CT-H2  340.0    1.090  PrmIdBond002    changed from 331 bsd on NMA nmodes; SUGARS
CT-H3  340.0    1.090  PrmIdBond002    changed from 331 bsd on NMA nmodes; not assigned
CT-OH  320.0    1.410  PrmIdBond003    JCC,7,(1986),230; SUGARS
CT-OS  320.0    1.370  PrmIdBond004    Gro, JACS,V112,4165('90); R0 from a Merck X-ray
HO-OH  553.0    0.960  PrmIdBond005    JCC,7,(1986),230; SUGARS,SER,TYR

H1-CT-H1    35.0      109.50 PrmIdBond001
H2-CT-H2    35.0      109.50 PrmIdBond001  AA lys
HC-CT-HC    35.0      109.50 PrmIdBond001
H1-CT-OH    50.0      109.50 PrmIdBond002  changed based on NMA nmodes 
H2-CT-OH    50.0      109.50 PrmIdBond002  guess Bayly 2016apr30 analogy with H2-CT-OS
H3-CT-OH    50.0      109.50 PrmIdBond002  guess Bayly 2016apr30 analogy with H2-CT-OS
H1-CT-OS    50.0      109.50 PrmIdBond002  changed based on NMA nmodes 
H2-CT-OS    50.0      109.50 PrmIdBond002  changed based on NMA nmodes
H3-CT-OS    50.0      109.50 PrmIdBond002  guess Bayly 2016apr30 analogy with H2-CT-OS
CT-CT-HC    50.0      109.50 PrmIdBond002  changed based on NMA nmodes
CT-CT-H1    50.0      109.50 PrmIdBond002  changed based on NMA nmodes
CT-CT-H2    50.0      109.50 PrmIdBond002  changed based on NMA nmodes
CT-CT-OH    50.0      109.50 PrmIdBond002
CT-CT-OS    50.0      109.50 PrmIdBond002
CT-CT-CT    40.0      109.50 PrmIdBond003
OS-CT-OS    70.0      109.50 PrmIdBond004  guess april 11 2000
OS-CT-OH    70.0      109.50 PrmIdBond004  guess Bayly 2016apr30 analogy with OS-CT-OS
CT-OH-HO    55.0      108.50 PrmIdBond005
CT-OS-CT    60.0      109.50 PrmIdBond006

X -CT-CT-X    9    1.40          0.0   3. PrmIdTor0001   JCC,7,(1986),230
X -CT-OH-X    3    0.50          0.0   3. PrmIdTor0002   JCC,7,(1986),230
X -CT-OS-X    3    1.15          0.0   3. PrmIdTor0003   JCC,7,(1986),230
HC-CT-CT-HC   1    0.15          0.0   3. PrmIdTor0004   Junmei et al, 1999
HC-CT-CT-CT   1    0.16          0.0   3. PrmIdTor0005   Junmei et al, 1999
HO-OH-CT-CT   1    0.16          0.0  -3. PrmIdTorCont   Junmei et al, 1999
HO-OH-CT-CT   1    0.25          0.0   1. PrmIdTor0006   Junmei et al, 1999
CT-CT-CT-CT   1    0.18          0.0  -3. PrmIdTorCont   Junmei et al, 1999
CT-CT-CT-CT   1    0.25        180.0  -2. PrmIdTorCont   Junmei et al, 1999
CT-CT-CT-CT   1    0.20        180.0   1. PrmIdTor0007   Junmei et al, 1999
CT-CT-OS-CT   1    0.383         0.0  -3. PrmIdTorCont
CT-CT-OS-CT   1    0.1         180.0   2. PrmIdTor0008
CT-OS-CT-OS   1    0.10          0.0  -3. PrmIdTorCont   Junmei et al, 1999
CT-OS-CT-OS   1    0.85        180.0  -2. PrmIdTorCont   Junmei et al, 1999
CT-OS-CT-OS   1    1.35        180.0   1. PrmIdTor0009   Junmei et al, 1999
OS-CT-CT-OS   1    0.144         0.0  -3. PrmIdTorCont   parm98, TC,PC,PAK
OS-CT-CT-OS   1    1.175         0.0   2. PrmIdTor0010   Piotr et al.     
OS-CT-CT-OH   1    0.144         0.0  -3. PrmIdTorCont   parm98, TC,PC,PAK
OS-CT-CT-OH   1    1.175         0.0   2. PrmIdTor0010   parm98, TC,PC,PAK
OH-CT-CT-OH   1    0.144         0.0  -3. PrmIdTorCont   parm98, TC,PC,PAK
OH-CT-CT-OH   1    1.175         0.0   2. PrmIdTor0010   parm98, TC,PC,PAK 
H1-CT-CT-OS   1    0.000         0.0  -3. PrmIdTorCont   JCC,7,(1986),230
H1-CT-CT-OS   1    0.25          0.0   1. PrmIdTor0012   Junmei et al, 1999
H1-CT-CT-OH   1    0.000         0.0  -3. PrmIdTorCont   JCC,7,(1986),230
H1-CT-CT-OH   1    0.25          0.0   1. PrmIdTor0012   Junmei et al, 1999
HC-CT-CT-OS   1    0.000         0.0  -3. PrmIdTorCont   JCC,7,(1986),230
HC-CT-CT-OS   1    0.25          0.0   1. PrmIdTor0012   Junmei et al, 1999
HC-CT-CT-OH   1    0.000         0.0  -3. PrmIdTorCont   JCC,7,(1986),230
HC-CT-CT-OH   1    0.25          0.0   1. PrmIdTor0012   Junmei et al, 1999




MOD4      RE
  HO          0.0000  0.0000  PrmIdVdw001    OPLS Jorgensen, JACS,110,(1988),1657
  HC          1.4870  0.0157  PrmIdVdw002    OPLS
  H1          1.3870  0.0157  PrmIdVdw003    Veenstra et al JCC,8,(1992),963 
  H2          1.2870  0.0157  PrmIdVdw004    Veenstra et al JCC,8,(1992),963 
  H3          1.1870  0.0157  PrmIdVdw005    Veenstra et al JCC,8,(1992),963 
  OH          1.7210  0.2104  PrmIdVdw006    OPLS 
  OS          1.6837  0.1700  PrmIdVdw007    OPLS ether
  CT          1.9080  0.1094  PrmIdVdw008    Spellmeyer
 
END

