A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
!!index array str
"SLV"
!entry.SLV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"O" "oh" 0 1 131072 1 8 -0.383000
"H" "ho" 0 1 131072 2 1 0.191000
"H1" "ho" 0 1 131072 3 1 0.191000
!entry.SLV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"O" "oh" 0 -1 0.0
"H" "ho" 0 -1 0.0
"H1" "ho" 0 -1 0.0
!entry.SLV.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.SLV.unit.childsequence single int
2
!entry.SLV.unit.connect array int
0
0
!entry.SLV.unit.connectivity table int atom1x int atom2x int flags
1 2 1
1 3 1
!entry.SLV.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 1
"R" 1 "A" 2
"R" 1 "A" 3
!entry.SLV.unit.name single str
"SLV"
!entry.SLV.unit.positions table dbl x dbl y dbl z
-3.616000 1.682000 -0.006000
-2.627000 1.640000 0.004000
-3.905000 0.762000 0.218000
!entry.SLV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 0 0 0 0 0
!entry.SLV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"SLV" 1 4 1 "?" 0
!entry.SLV.unit.residuesPdbSequenceNumber array int
0
!entry.SLV.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.SLV.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0