I am trying to add virtual sites to a simulation with no mass or charge, just
to make tracking the center of mass of groups later easier later on.
However, I keep getting the warning "The mass of a vsiten constructing atom
is <= 0" when i run grompp.
Here's the section of my .itp file where i have defined them:
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
; residue 1 CHX rtp CHX q 0.0
1 CLAL 1 CHX CL1 1 -0.151 35.453 ; qtot
-0.151
.
.
.
.
63 CA 1 CHX CZ2 63 0.083 12.011 ; qtot
0.144
64 CLAL 1 CHX CL2 64 -0.144 35.453 ; qtot
0
65 MCH3 1 CHX V1 65 0 0 ;
66 MCH3 1 CHX V2 66 0 0 ;
67 MCH3 1 CHX V3 67 0 0 ;
68 MCH3 1 CHX V4 68 0 0 ;
69 MCH3 1 CHX V5 69 0 0 ;
70 MCH3 1 CHX V6 70 0 0 ;
71 MCH3 1 CHX V7 71 0 0 ;
72 MCH3 1 CHX V8 72 0 0 ;
73 MCH3 1 CHX V9 73 0 0 ;
74 MCH3 1 CHX V10 74 0 0 ;
75 MCH3 1 CHX V11 75 0 0 ;
76 MCH3 1 CHX V12 76 0 0 ;
[virtual_sitesn]
65 2 8 9 10 11
66 2 2 3 6 7
67 2 1 4 5 12 13
68 2 14 15 16 17 18
69 2 19 20 21 22 23
70 2 24 25 26 27 28 29 30 31 32
71 2 33 34 35 36 37 38 39 40 41
72 2 49 50 51 52 53
73 2 44 45 46 47 48
74 2 42 43 54 57 58
75 2 55 56 59 60
76 2 61 62 63 64
Am I defining something wrong here?
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