[AMBER] How to perform Newton-Raphson minimization to protein

From: 巩梦雪 <gongmengxue123.163.com>
Date: Tue, 23 Jan 2018 15:30:22 +0800 (CST)

Hello, their,
        When I used the Newton-Raphson method to optimize the protein, I got the following error ：
××××××××××××××××××××××××××××××××××××××××××××××××××××
        Reading parm file (1h22_10.prmtop)
title:
default_name
     Parameter topology includes 10-12 terms:
     These are assumed to be zero here (e.g. from TIP3P water)
    mm_options: cut=999.
    mm_options: ntpr=10
    mm_options: nsnb=99999
    mm_options: diel=C
    mm_options: gb=0
    mm_options: dielc=4.0
    mm_options: wcons=200.0
    mm_options: maxarcdot=1500
Segmentation fault (core dumped)
××××××××××××××××××××××××××××××××××××××××××××××
     The reason for the optimization failure is not known because the optimized protein is too large or not enough memory.
     Other input files are in the attachment.
Thanks!
Gong Mengxue





 





 





 

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Received on Tue Jan 23 2018 - 00:00:02 PST