Re: [gmx-users] Compiling g_correlation

; possible. That doesn't mean you run another simulation in 3.3 ;-) > > Mark > > On Wed, Apr 27, 2016 at 9:22 PM Jorge Fernández de Cossío Díaz < > j.cossio.d...@gmail.com> wrote: > > > I got g_correlation compiled. Now I'm trying to use it on a trajectory >

Re: [gmx-users] Compiling g_correlation

in in gromacs 3.3 is my LAST option. On Wed, Apr 27, 2016 at 3:20 PM, Jorge Fernández de Cossío Díaz < j.cossio.d...@gmail.com> wrote: > Great! That fixed it. > Just change the line "#include " in traj_stuff.h to "#include > ". > Thanks > > On Wed, Apr 27

Re: [gmx-users] Compiling g_correlation

Great! That fixed it. Just change the line "#include " in traj_stuff.h to "#include ". Thanks On Wed, Apr 27, 2016 at 2:48 PM, Jorge Fernández de Cossío Díaz < j.cossio.d...@gmail.com> wrote: > Great! That fixed it. > Just change the line "#include "

Re: [gmx-users] Compiling g_correlation

Great! That fixed it. Just change the line "#include " in traj_stuff.h to "#include ". Thanks On Wed, Apr 27, 2016 at 2:40 PM, Kutzner, Carsten wrote: > > > On 27 Apr 2016, at 19:42, Jorge Fernández de Cossío Díaz < > j.cossio.d...@gmail.com> wrote:

Re: [gmx-users] Compiling g_correlation

I compiled gromacs 3.3.4, and pointed the g_correlation Makefile to its directory, But compilation of g_correlation still complains that it can't find "fatal.h". Any ideas? On Wed, Apr 27, 2016 at 1:21 PM, Jorge Fernández de Cossío Díaz < j.cossio.d...@gmail.com> wrote:

Re: [gmx-users] Compiling g_correlation

and other > dependencies. Let me know how you progress. I recently installed it > On Apr 27, 2016 8:35 PM, "Jorge Fernández de Cossío Díaz" < > j.cossio.d...@gmail.com> wrote: > > > I'm trying to use g_correlation ( > > http://www.mpibpc.mpg.de/grubmueller/

[gmx-users] Compiling g_correlation

I'm trying to use g_correlation ( http://www.mpibpc.mpg.de/grubmueller/g_correlation) to compute the correlations in a MD simulation. I am using GROMACS 5.1.2 and 4.6.5 (have both). When I try to compile g_correlation, I get this error: cc -O6 -fomit-frame-pointer -finline-functions -Wall -Wno-un

Re: [gmx-users] Long distance effects of mutation and stability

, 2016 at 4:32 PM, Jorge Fernández de Cossío Díaz < j.cossio.d...@gmail.com> wrote: > I want to analyse the effects of a point mutation in a protein. The > protein is 150 amino acids long. > > I have experimental evidence that a mutation has a distant effect in the > protein

[gmx-users] Long distance effects of mutation and stability

I want to analyse the effects of a point mutation in a protein. The protein is 150 amino acids long. I have experimental evidence that a mutation has a distant effect in the protein. More precisely, the mutation affects the binding of the protein to another partner, even though the mutation occurs

[gmx-users] Long distance effects of mutation and stability

I want to analyse the effects of a point mutation in a protein. The protein is 150 amino acids long. I have experimental evidence that a mutation has a distant effect in the protein. More precisely, the mutation affects the binding of the protein to another partner, even though the mutation occurs

[gmx-users] Completed simulation in Gromacs 4.6.5. Can I extend it with Gromacs 5.1.1?

I have completed a 50ns protein simulation in Gromacs 4.6.5. Now I want to extend this simulation to 100ns, but I just found out that the cluster I used has replaced 4.6.5 with 5.1.1. I'd also like to use the new version, since I find the new "gmx " commands (with autocomplete) to be easier to use.