On 1/04/2012 3:03 PM, Acoot Brett wrote:
Dear All,
According to the lysozyme model in the tutorial of *Justin Lemkul *in
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html,
I am runing a 2 chain protein complex MD, and the steps are exactly
same as in that on-line tutorial except that I use the 2 chain
protein rather than laysozyme. In the preparation steps, GROMACS
produces 2 *.itp file,ne for chain A, one for chain B. But in the
following steps, I find the 2 *.itp files have never been used by the
following command. Thus sometimes I am suspicious for the following
steps whether the MD was done only on Chain A or on both Chains.
Will you please clarify why GROMACS produces the 2 *.itp files but
never used them in the following MD steps? Have I done something wrong
on my 2 chain protein MD?
See manual 5.7.2 and
http://www.gromacs.org/Documentation/Include_File_Mechanism
Mark
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
