[AMBER] questions about Amber to run MD of Amoeba

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From: m13654940810 <m13654940810.163.com>
Date: Mon, 22 Sep 2014 20:12:40 +0800

Hi,
Here is my mdin file:
minimize
&cntrl
  imin=1,maxcyc=3000,ncyc=1000,
  cut=10.0,
  iamoeba=1,
  ntpr=500,
  ntr=1,
  restraintmask=':1-20',
  ntb=1,
  restraint_wt=100.0
/
&amoeba
/

the systerm is about DNA.
the message in the mdout file is:
Spline order too small. Must be at least 5.

Another question : Can I just use tleap to prepare the solvent box of DNA with TIP3PBOX(the systerm is perpared for amoeba force field),if not ,what should I do ?

Thanks

Guowei

2014-09-22

m13654940810
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Received on Mon Sep 22 2014 - 05:30:02 PDT