[gmx-users] Reorder of residues and atoms

xiaowu759 xiaowu759 at qq.com
Sat Jul 16 03:09:35 CEST 2011


Dear gmxers,
 While performing EM using GMX, I find in the resullting gro file, residues and atoms are reordered. Do this affect the simulation? Please give me some hints. Thanks a lot!
 Before EM,gro file:
 1  HmP   ......
 2  HmP   ......
 .........
 20 MmP .......
 21 MmP ......
 .........
  
 After EM, gro file:
 20 Mmp ......
 21 Mmp .....
 ......
 1 HmP .....
 2 HmP .......
 ......
  
  
  ------------------
  Department of Chemistry and Materials Science
 Hunan University of Humanities, Science and Technology, 
 Loudi 417000, the People's Republic of China (P.R. China)
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