AMBER Archive (2006)

Subject: AMBER: Question about .off file

From: Sergey Krishtal (skrishtal_at_mail.ru)
Date: Fri May 26 2006 - 03:15:06 CDT

Dear Amber users,

I've created the .off file for ethanol box with LeAP. The box contains 256 ethanol molecules (2304 atoms in total).

I'm interested in the meaning of the following entries:

!entry.ETOHBOX.unit.chilsequence single int
257 (value in my .off file)

!entry.ETOHBOX.unit.connect array int
0
2301 - values in my .off file

I'm asking because, for example, in the corresponding file for methanol box (125 molecules or 750 atoms), which is a part of AMBER distribution, those values are as follows:

!entry.ETOHBOX.unit.chilsequence single int
1240126

!entry.ETOHBOX.unit.connect array int
0
749

and for SPC water:

entry.ETOHBOX.unit.chilsequence single int
217

!entry.ETOHBOX.unit.connect array int
0
0

Thanks in advance.

Best regards,
Sergey
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