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

Justin Lemkul jalemkul at vt.edu
Fri Sep 21 17:33:14 CEST 2012

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:


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




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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