AMBER Archive (2007)

Subject: AMBER: calcium parameter for GB

From: Wei Chen (cwbluesky_at_gmail.com)
Date: Tue Jan 16 2007 - 17:21:08 CST

Dear Amber users,

I try to simulate a metal protein having calcium ions with GB models. The
name of calcium ion is defined as 'C0', which is in parm99.dat. When I
checked the parmtop file, I found that 'RADII' and 'SCREEN' parameters of
calcium ions are treated as the same as carbon atoms. So leap somehow
recognized 'C0' as carbon atoms. I looked into the unitio.c file. But no
parameters of calcium ions are in there. I am wondering if I can find
'RADII' and 'SCREEN' parameters of calcium ions somewhere.

Thanks!

Wei Chen

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