Maio de 2012 1:01
Assunto: Re: [gmx-users] Different Lipids into one Moleculetype (for position
restrain)
Thanks for the corrections. I had to mock up parts of it because usually
I only POSRE_RECEPTOR and POSRE_LIGAND. I also have a mix of putting the
position restraints in .itp file vs
Hi everybody,
I'm working with a mixed membrane for the first time (POPC+POPE), and I want to
restrain the all phosphors (only Z axis).
However they belong to different [ moleculetype ] (ie. POPC and POPE), and
GROMACS does not restrain more than one molecule type at a time.
What implications
Why dont you create index files of whatever types you want and then just use in
your mdp:
freezgrps (from index) and the corresponding directions N N Y
Jan
On 18 May 2012, at 20:56, Ricardo O. S. Soares ross_...@yahoo.com.br wrote:
Hi everybody,
I'm working with a mixed membrane for the
On 5/18/12 3:56 PM, Ricardo O. S. Soares wrote:
Hi everybody,
I'm working with a mixed membrane for the first time (POPC+POPE), and I want to
restrain the all phosphors (only Z axis).
However they belong to different [ moleculetype ] (ie. POPC and POPE), and
GROMACS does not restrain more
On 5/18/12 10:28 PM, Peter C. Lai wrote:
Synopsis: position restraints are coupled to the moleculetype. So you need to
define position restraints individually for each molecule type contiguous
with their topologies.
There's a couple of ways to do it, using some simple #include and #define:
Thanks for the corrections. I had to mock up parts of it because usually
I only POSRE_RECEPTOR and POSRE_LIGAND. I also have a mix of putting the
position restraints in .itp file vs. in the topol.top, depending on how often
I am changing my topol.top (things like genion and g_membed modify them).
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