Hi,
I want to run a position restraint equibrilation of lipids (and also proteins in another simulation). Im using the martini ff, so pdb2gmx is no option of generating the necessary .itp . Genrestr just creates restraints for one molecule right, so its no option either. How can I manage that?
On 8/30/15 1:59 PM, kh...@web.de wrote:
Hi,
I want to run a position restraint equibrilation of lipids (and also proteins in
another simulation). Im using the martini ff, so pdb2gmx is no option of
generating the necessary .itp . Genrestr just creates restraints for one
molecule right, so its
On 8/30/15 2:11 PM, kh...@web.de wrote:
Hey Justin,
I really dont know what you mean ^^ Could you probably explain it on an example?
Explain in a bit more detail exactly what you need to do and I can give you a
better example, but it's straightforward, e.g. for a protein:
gmx genrestr -f
Hey Justin,
I really dont know what you mean ^^ Could you probably explain it on an example?
Greetings,
Kathrin
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Dear Gromacs Users,
Hello, I am trying to model the folding of a protein with ligands
covalently bound to the protein. However, there is no pdb file for the
system I am trying to run. I have been trying to figure this out for a good
while now and have come to the conclusion that the answer lies
On 8/30/15 4:17 PM, Jordan Wolfson wrote:
Dear Gromacs Users,
Hello, I am trying to model the folding of a protein with ligands
covalently bound to the protein. However, there is no pdb file for the
system I am trying to run. I have been trying to figure this out for a good
while now and have
Dear Dr. Lemkul,
Thank you for your input I will try out your recommendation.
Sincerely,
Jordan Wolfson
On Sunday, August 30, 2015, Justin Lemkul jalem...@vt.edu wrote:
On 8/30/15 4:17 PM, Jordan Wolfson wrote:
Dear Gromacs Users,
Hello, I am trying to model the folding of a protein
On 8/30/15 5:40 PM, Stephanie Teich-McGoldrick wrote:
Hello all,
I am using gromacs version 4.6.3 and am having difficulty with g_select. I
am trying to create a list of all water molecules in which any atom in the
molecule has a z position less than 2nm. However, my list has partial
molecules
Dear sir,
How can we calculate the value of Cv for noble gases?
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