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
