(unknown charset) [AMBER] How to perform Newton-Raphson minimization to protein

From: (unknown charset) 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)
     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.
Gong Mengxue




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