AMBER Archive (2005)

Subject: AMBER: inpcrd file

From: Douali, Latifa (latifa.douali_at_pnl.gov)
Date: Fri Jun 10 2005 - 18:04:24 CDT

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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