Re: [gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-27 Thread Justin Lemkul
On 2/26/15 5:39 PM, Thomas Lipscomb wrote: Dear gmx-users, Ok I understand. My specific question is how do I do these two tasks: 1. What do I need to change about the KALP15 with DPPC tutorial (again substituting maximin 3 for KALP15) so that when I repeat it I get better data, because some

Re: [gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-26 Thread Thomas Lipscomb
Dear gmx-users, Ok I understand.  My specific question is how do I do these two tasks: 1. What do I need to change about the KALP15 with DPPC tutorial (again substituting maximin 3 for KALP15) so that when I repeat it I get better data, because some parts of the tutorial are just for practice and

Re: [gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-25 Thread Justin Lemkul
On 2/24/15 10:18 PM, Thomas Lipscomb wrote: Dear gmx-users, Ok Justin here is the information you asked for: My questions were rhetorical. I honestly don't have time to through all of this and tell you how to do a thesis project :) If you have specific questions about using GROMACS to ca

Re: [gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-24 Thread Thomas Lipscomb
Dear gmx-users, Ok Justin here is the information you asked for: See Figure 3 for the antimcirobial bacterial-type membrane disruption models that the antimicrobial peptide maximin 3 might be using.  Note that all models require the interaction of several maximin 3 molecules not just one versus

Re: [gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-23 Thread Justin Lemkul
On 2/23/15 6:13 PM, Thomas Lipscomb wrote: Dear gmx-users, I have finished the KALP15 in DPPC tutorial up to completing the molecular dynamics but not any of the analysis:http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/09_analysis.html I made one chang

[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS

2015-02-23 Thread Thomas Lipscomb
Dear gmx-users, I have finished the KALP15 in DPPC tutorial up to completing the molecular dynamics but not any of the analysis:http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/09_analysis.html I made one change to the tutorial: using one maximin 3 molecule