Hi all,
I have problem with inpcrd file.
I try to do TI calculations. So, I created The prtop and the inpcrd by
Xleap using the following command:
saveAmbereParmPert UNIT filename.prmtop filename.inpcrd
Before that I created a water box around my system as follow:
Solvatebox UNIT SPCBOX 8.0 iso
So I expect that it will work. However, after the minimisation stage,
the MD crashed with the following message error:
| peek_ewald_inpcrd: Box info not found in inpcrd
|Largest sphere to fit in unit cell has radius = 0.000
I am wondering why I don't get box information in my inpcrd file,
although xleap give me information about my solvent box.
Thank you
Latifa
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Received on Sat Jun 11 2005 - 00:53:00 PDT
