Mengjuei Hsieh ,
Thanks for your suggestion.
I have changed it into 10 and 9 (which is supposed to be the smallest) but failed. And when change into 16, it works well.
Xueqin
--- 10年1月16日，周六, Mengjuei Hsieh <mjhsieh.gmail.com> 写道：
发件人: Mengjuei Hsieh <mjhsieh.gmail.com>
主题: Re: [AMBER] problem with MMPBSA.py
收件人: "AMBER Mailing List" <amber.ambermd.org>
日期: 2010年1月16日,周六,下午3:15
On Fri, Jan 15, 2010 at 10:44 PM, xueqin pang
<pangxueqintea.yahoo.com.cn> wrote:
> Jason,
> when doing pb calculation, the error report is :
> Error: PB bomb in pb_reslist(): maxnbr too small
> 聽 The number of pairs is聽 36703221
> 聽 maxnbr is聽 36702000
> 聽 One approach would be to decrease cutres.
> So where to change cutres, we should change it bigger, right?
> Thanks and good weekend
I think you should make it smaller, as sander output told you.
Best,
--
Mengjuei
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Received on Mon Jan 18 2010 - 05:30:03 PST
