AMBER Archive (2005)

Subject: AMBER: MM_PBSA fillratio error

From: Jiten (jiten_at_postech.ac.kr)
Date: Mon Jan 03 2005 - 03:36:30 CST

Dear Amber users and Holger Gohlke,

Few days before I put a mail askinh where to modify the fillratio value from the scratch. I try the following options.

First I put FILLRATIO 3.0 @PB of mm_pbsa.in -> it doesn't work.

Second I modify the fillratio = 3.0d0 in the pb_init.f file and recompiled the amber8 -> It fails again

--- error massage -
PB Bomb in setgrd(): focusing grid too large 2
reset fillratio to a larger number 2.000 

----

As suggested by David A Case, if I modify the pbsa.in file to with fillratio = 3.0, the calculation is alright. But it is not possible to run for many of the remaining crd files.

Can anyone suggest where I can modify the fillratio parameter in the amber8 code.

Thanking you in advance.

With best regards,

N. Jiten Singh
C/O Prof. Kwang S. Kim
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
Fax : 82-54-279-8137 (or +82-54-279-3399) 
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
Home Page : http://www.geocities.com/njs_19

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