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LammpsÒªÇó1¸öOºóÃæ¸ú2¸öH£¬µ«ÎÒµÄdataÎļþÖÐH,OµÄatom ID²¢²»ÊÇ°´ÕÕÕâ¸ö¹æÂÉÀ´µÄ£¬ÇëÎÊ´óÉñ£¬ÕâÖÖÇé¿öÔõô´¦Àí°¡£¿Íò·Ö¸Ð¼¤£¡
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the atom IDs for the O and 2 H atoms must be consecutive, with the O atom first. This is to enable LAMMPS to "find" the 2 H atoms associated with
each O atom. For example, if the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
ÎÒµÄdataÎļþÈçÏ£¬
5437 atoms
3136 bonds
1571 angles
6 dihedrals
0 impropers
5 atom types
3 bond types
2 angle types
1 dihedral types
6.514843568 92.404843568 xlo xhi
-0.483828184 5.242171816 ylo yhi
1.713492553 58.973492553 zlo zhi
Masses
1 55.847000
2 15.999400
3 15.999400
4 1.007970
5 1.007970
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ÎÊÌâ1£ºÍ¨¹ýMasses¿ÉÒÔ¿´µ½£¬ÕâÀïH,OµÄatom type·Ö±ðÓÐ2ÖÖ£¬ÕâÊÇÔõô»ØÊ£¿ÈçºÎÐ޸ģ¿
Atoms # full
2290 1 2 -0.820000 68.712000000 2.863000000 54.397000000 0 0 0 # o*
2291 1 2 -0.820000 70.143500000 4.294500000 55.828500000 0 0 0 # o*
2292 1 2 -0.820000 71.575000000 2.863000000 54.397000000 0 0 0 # o*
2293 1 2 -0.820000 73.006500000 4.294500000 55.828500000 0 0 0 # o*
2294 1 2 -0.820000 74.438000000 2.863000000 54.397000000 0 0 0 # o*
2295 1 2 -0.820000 75.869500000 4.294500000 55.828500000 0 0 0 # o*
2296 1 2 -0.820000 77.301000000 2.863000000 54.397000000 0 0 0 # o*
2297 1 2 -0.820000 78.732500000 4.294500000 55.828500000 0 0 0 # o*
2298 1 2 -0.820000 80.164000000 2.863000000 54.397000000 0 0 0 # o*
2299 1 2 -0.820000 81.595500000 4.294500000 55.828500000 0 0 0 # o*
2300 1 2 -0.820000 83.027000000 2.863000000 54.397000000 0 0 0 # o*
2301 1 2 -0.820000 84.458500000 4.294500000 55.828500000 0 0 0 # o*
2302 1 4 0.410000 52.595500374 2.171500101 19.349500101 0 0 0 # h*
2303 1 4 0.410000 54.075500010 1.431500000 18.609500000 0 0 0 # h*
2304 1 4 0.410000 55.458500374 2.171500101 19.349500101 0 0 0 # h*
2305 1 4 0.410000 56.938500010 1.431500000 18.609500000 0 0 0 # h*
2306 1 4 0.410000 58.321500374 2.171500101 19.349500101 0 0 0 # h*
2307 1 4 0.410000 59.801500010 1.431500000 18.609500000 0 0 0 # h*
2308 1 4 0.410000 61.184500374 2.171500101 19.349500101 0 0 0 # h*
2309 1 4 0.410000 62.664500010 1.431500000 18.609500000 0 0 0 # h*
2310 1 4 0.410000 64.047500374 2.171500101 19.349500101 0 0 0 # h*
2311 1 4 0.410000 65.527500010 1.431500000 18.609500000 0 0 0 # h*
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