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mengsk

½ð³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÓÃgromacsÖ»´´½¨Ò»¸öwater box ÒÑÓÐ1È˲ÎÓë

ÎÒÏÖÔÚÏëÄ£ÄâÒ»¸öÒõÀë×ÓºÍÒ»¸öÑôÀë×ÓÔÚË®ºÐ×ÓÖеÄÇéÐΣº
      1. genbox -box 2 2 2 -o box.gro
      2. genbox -cp box.gro -cs spc216.gro -o box_water.gro -p topol.top
      3. grompp -f em_sd.mdp -c box_water.gro -o ion.tpr -p topol.top
      4. genion -s ion.tpr -o box_water_F.gro -p topol.top -pname K -np 1 -nname F -nn 1

      µÚ3²½³ö´í£¬
Opening library file /home/qm/gmx407/share/gromacs/top/tip3p.itp

-------------------------------------------------------
Program grompp, VERSION 4.0.7
Source code file: topio.c, line: 415

Fatal error:
Syntax error - File tip3p.itp, line 1
Last line read:
'[ moleculetype ]'
Invalid order for directive moleculetype
-------------------------------------------------------

"Bailed Out Of Edge Synchronization After 10,000 Iterations" (X/Motif)


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[ Last edited by mengsk on 2013-3-25 at 11:31 ]
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