Hi everyone
Anyone has idea why when I converted the prmtop file in which is created by TLEAP to gromacs.top file, the mass and charge columns are shown zero values? However I have checked by gaussian out put of single point and pdb file. Both are the same. How can I resolve the problem?
[ atomtypes ]
;name bond_type mass charge ptype sigma epsilon Amb
CB CB 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
N* N* 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
NB NB 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
HC HC 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157
CT CT 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094
N2 N2 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
CA CA 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
NC NC 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
CQ CQ 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
S S 0.00000 0.00000 A 3.56359e-01 1.04600e+00 ; 2.00 0.2500
H1 H1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157
H H 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157
HA HA 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150
F F 0.00000 0.00000 A 3.11815e-01 2.55224e-01 ; 1.75 0.0610
OS OS 0.00000 0.00000 A 3.00001e-01 7.11280e-01 ; 1.68 0.1700
OH OH 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104
HO HO 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000
[ moleculetype ]
;name nrexcl
UNX 3
[ atoms ]
; nr type resi res atom cgnr charge mass ; qtot bond_type
1 CB 1 UNX C1 1 0.000000 12.01000 ; qtot 0.000
2 CB 1 UNX C2 2 0.000000 12.01000 ; qtot 0.000
3 N* 1 UNX N1 3 0.000000 14.01000 ; qtot 0.000
4 NB 1 UNX N2 4 0.000000 14.01000 ; qtot 0.000
5 NB 1 UNX N3 5 0.000000 14.01000 ; qtot 0.000
6 HC 1 UNX H1 6 0.000000 1.00800 ; qtot 0.000
7 CT 1 UNX C3 7 0.000000 12.01000 ; qtot 0.000
8 CT 1 UNX C4 8 0.000000 12.01000 ; qtot 0.000
9 N2 1 UNX N4 9 0.000000 14.01000 ; qtot 0.000
10 CA 1 UNX C5 10 0.000000 12.01000 ; qtot 0.000
11 NC 1 UNX N5 11 0.000000 14.01000 ; qtot 0.000
12 CQ 1 UNX C6 12 0.000000 12.01000 ; qtot 0.000
13 NC 1 UNX N6 13 0.000000 14.01000 ; qtot 0.000
14 S 1 UNX S1 14 0.000000 32.06000 ; qtot 0.000
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Received on Wed Feb 13 2019 - 07:00:03 PST
