On 4/11/2011 5:14 PM, Ravi Kumar Venkatraman wrote:
*Dear all,**
*
*I wanted to minimize the energy of a single molecule. How
emtol and emsteps I have to put to get optimised single molecule
structure.*
*
Set them to whatever size seems reasonable to you and leaves you with a
re
*Dear all,**
*
*I wanted to minimize the energy of a single molecule. How
emtol and emsteps I have to put to get optimised single molecule structure.*
*
*
*Thank you**
*
*
*
*With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.
+91-9686933963.*
--
gmx-users mailing
I built a POPE:POPG bilayer in 3:1 ratio.
Simplify. Start with pure POPE and pure POPG first.
When I am minimizing the bilayer, bonds in head groups are breaking
in POPE and POPG lipid molecules.
Your topologies are incorrect. Start with a simple test system: a
single POPE in vaccuum.
w
Dear gmx users,
I downloaded POPE.itp and lipid.itp files from Dr.Tieleman
website http://moose.bio.ucalgary.ca/index.php?page=Structures_and_Topologies
and POPG.itp file from Dr.Mikko Karttunen wesite
http://www.apmaths.uwo.ca/~mkarttu/downloads.shtml.
I built a POPE:POP
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