On Thu, May 26, 2011, qiaoyan wrote:
> I want to use ibelly to fix part of my protein, when I set
> ntb=1,ntp=0 (md1.in), there are four cavities in the obtained
> structures (md1.png). when I set ntb=2,ntp=1 (md2.in), the obtained
> structure is a mess (md2.png). I am very curious. any one can help
> me?
Consider using restraints (ntr=1) instead of ibelly. Carefully equilibrate
your system, using constant pressure to remove errors in the initial solvent
distribution.
....dac
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Received on Thu May 26 2011 - 02:00:02 PDT
