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¸÷λ¸ßÊÖ£¬Õâ¸öÊÇÎÒ×öµÄÁ¬±½Èý·ÓµÄtop£¬gromppʱ³öÏÖ´íÎó£ºthe sum of the largest charge group radii(83.737038) is larger than rlist(1.0) .ÏÂÃæÎªÎÒµÄtop,ÕâÊÇÓÃprodugµÃµ½µÄ¡£ [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 OA 1 DRG O1 1 -0.188 15.9994 2 H 1 DRG H2 1 0.046 1.0080 3 C 1 DRG C3 1 0.14 12.0110 4 C 1 DRG C4 1 0.134 12.0110 5 OA 1 DRG O5 1 -0.188 15.9994 6 H 1 DRG H6 1 0.046 1.0080 7 CR1 1 DRG C7 1 -0.008 12.0110 8 HC 1 DRG H8 1 0.024 1.0080 9 CR1 1 DRG C9 2 -0.008 12.0110 10 HC 1 DRG H10 2 0.022 1.0080 11 CR1 1 DRG C11 2 -0.008 12.0110 12 HC 1 DRG H12 2 0.022 1.0080 13 C 1 DRG C13 2 0.126 12.0110 14 OA 1 DRG O14 2 -0.198 15.9994 15 H 1 DRG H15 2 0.044 1.0080 emÎļþ²ÎÊýΪ constraints =none integrator =steep dt =0.002 nsteps =500 nstlist =10 ns-type =grid rlist =1.0 coulombtype =PME rcoullomb =1.0 vdwtype =cut-off rvdw =1.0 fourierspacing =0.12 fourier-nx =0 fourier-ny =0 fourier-nz =0 ewald-rtol =le-5 optimize-fft =yes ; ;energy minimizing stuff ; emtol =1000.0 emstep =0.01 ÒÔÉϾÍÊÇÎÒµÄÇé¿ö£¬¿ÒÇë¸÷λ¸ßÊÖ°ïÖú£¬±¾È˸м¤²»¾¡£¡£¡£¡£¡£¡ |
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