[AMBER] solvent_shell_minimization_error

From: balaji nagarajan <balaji_sethu.hotmail.com>
Date: Mon, 18 Oct 2010 13:58:40 +0530

Dear Amber !

I have a small doubt regarding the solvateshell option

I have placed a peptide inside the solvent by giving

solvateshell model TIP3PBOX 10

I generated the .prmtop and .inpcrd files

when i gave the minimization with

 &cntrl
  imin = 1,
  maxcyc = 500,
  ncyc = 250,
  ntb = 1,
  igb = 0,
  cut = 12
 /


the minimization stoped by saying error


| Flags:
 getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info not found in inpcrd
|Largest sphere to fit in unit cell has radius = 0.000


but when i gave the ntb=0 the sander performed minimization .

could any one tell me what the problem is ?
regards
balaji



                                               
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Received on Mon Oct 18 2010 - 01:30:04 PDT
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