Re: psfGen error

From: Karol Kaszuba (karol.kaszuba_at_moskit.uwm.edu.pl)
Date: Tue Nov 20 2007 - 03:44:41 CST

Hello ,

 1) Atom names looks fine - these same names in .top as in .pdb file.
 Try to remove the line - DEFA FIRS NTER LAST CTER
 
 2) Also if you need a topology for ammonia I found a different one:
 
   RESI AMM1   0.00  ! Ammonia
GROUP
ATOM N1   N0   -1.125
ATOM H11  HN0   0.375
ATOM H12  HN0   0.375
ATOM H13  HN0   0.375
BOND N1 H11 N1 H12 N1 H13
IC  H13  H11 N1  H12    0.0   0.0   180.   0.0  0.0
IC  H11  H12 N1  H13    0.0   0.0   180.   0.0  0.0
IC  H12  H13 N1  H11    0.0   0.0   180.   0.0  0.0
PATC FIRS NONE LAST NONE

  I hope I helped you,
 
  Regards,
  
  Karol

 

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