[gmx-users] Warning: g_sas Vdwradii.dat
afsaneh maleki
maleki.afsaneh at gmail.com
Fri Dec 30 19:52:51 CET 2011
Hi,
I finished the simulation of a peptide in DOPC bilayer in according to
tutorial by Justin.
I had not added van der Waals of phosphor for phosphor in
vdwradii.dat, when I did simulation. It seem that it use the default
value of 0.12 nm.
When I use g_sas command, I get the following warning:
"WARNING: could not find a Van der Waals radius for 125 atoms"
I have two questions.
Q1) Do I add radius of van der Waals of phosphor in vdwradii.dat ? Or
Ignore this warning in this time.
I couldn't find the reference that report radius of van der Waals for
elements like what is in vwdradii.dat. For example see this address
http://www.webelements.com
Q2) would you please get me exact reference to find radius of van der
Waals of phosphor that match with other elements in vdwradii.dat?
Thanks in advance
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