AMBER Archive (2004)

Subject: AMBER: regular ewald sum in Amber8

From: Jianwen Jiang (jiangj_at_che.udel.edu)
Date: Fri Sep 24 2004 - 11:15:34 CDT

I am a new comer to Amber, and trying to test the regular ewald
calculations in Amber8.

According to the Amber8 manual, I simply set ew_type = 1 and ran sander.
The program ended up with:

 Exceeding lastrst in get_stack
   lastrst = 1566538
   top_stk= 1433106
   isize = 477702
   request= 1910808
  Increase lastrst in the &cntrl namelist

I checked the manual, but could not find the keyword "lastrst". Were
there any other keywords required to be added into the input file? In
addition to set ew_type=1, should I also set use_pme=0? 

--
Kind regards,

Jianwen

-------------------------------------
Jianwen Jiang
Department of Chemical Engineering
University of Delaware
Newark, DE 19716
-------------------------------------
Tel: (302) 831-6953
Fax: (302) 831-1048

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