On 3/23/13 8:59 AM, Shima Arasteh wrote:
Hi,
I need to set position restraints on phosphorus head groups of lipids in
addition of protein.
In mdp file I added two lines:
define = -DPOSRES
define= -DPOSRES_LIPID
But I get the error that multiple define assignments are not allowed. Is the
"define= -DPOSRES_LIPID" is enough for both protein and headgroups?
Not likely, but that depends on the construction of your .top. I will assume
that each #define statement controls a separate topology, which is a good idea.
The correct approach is to specify as many define statements as you like on one
line (this is really just stolen from cpp):
define = -DPOSRES -DPOSRES_LIPID
-Justin
--
========================================
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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