[gmx-users] strange protonate state

Albert mailmd2011 at gmail.com
Mon Nov 19 09:57:02 CET 2012


   I've got a K+ near an Asp residue. I found that If I include the K+ 
in H++ calculation, the Asp is deprotonated while it is protonated if I 
didn't include it. I am quite confused for this. I am just wondering 
will the g_protonate will solve this problem?

thank you very much.

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