AMBER Archive (2006)

Subject: RE: Re: Re: AMBER: Question about sander code

From: Kijeong Kwac (pine994_at_naver.com)
Date: Fri Oct 20 2006 - 17:32:00 CDT


Thank you for your reply.
It is clear that "kdiv" is not zero when only 3rd atom index is negative.
2 - 1 + 1 = 2, so (2 - 1 + 1) / 4 = 2/4 = 1/2, not zero.
I think there should be some other way to make the variable "fmuln" to become zero.

<-----Original Message----->
> From: "David A. Case" <case_at_scripps.edu>
> To: amber_at_scripps.edu
> Cc:
> Sent: 2006-10-21 06:50
> Subject: Re: Re: AMBER: Question about sander code

On Sat, Oct 21, 2006, Kijeong Kwac wrote:

> Thank you very much for the reply. But I'm still confused.
> When only 3rd atom index is negative, idumi = -1 and iduml = 1
> so that kdiv=(2+idumi+iduml)/4 = (2 -1 +1)/4 = 1/2. Thus "kdiv" is not zero.

This is integer arithmetic: (2 -1 +1)/4 = 0.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

------------------------------------------------------------------------
»õ·Î¿î ±âºÎ ¹®È­ÀÇ ¾¾¾Ñ, ÇØÇǺó
http://happybean.naver.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu