[gmx-users] Water molecule can not be settled - mdrun error

[Justin Lemkul]

On 9/21/12 11:26 AM, Lara Bunte wrote:
> Hi Justin
>
> Sorry but I don't understand what you mean with "Despite being given the correct settings for CHARMM27, you're still not using
> them." I use exactly the settings Peter gave me in my last question. What is in this settings wrong and where could I find the right settings?
>

I posted this link before:

http://lists.gromacs.org/pipermail/gmx-users/2012-September/074717.html

The link that Peter posted has proper vdwtype and rvdw_switch settings (which 
say the same as the above link):

http://cmb.ornl.gov/members/z8g/cheat-sheet-for-gromacs

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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