[gmx-users] define statement in mdp file

[Justin Lemkul]

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

-- 
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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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