Re: [gmx-users] FEP Calculation problem on GMX 4.5.1

2010-10-20 Thread TJ Mustard
I would have this in my production mdp files, or something like it:   ; Free energy control stuff free-energy  = yes    ; = no init-lambda  = XXX       ; = 0 delta-lambda = 0    ; = 0 foreign_lambda   =     ; =

Re: [gmx-users] FEP Calculation problem on GMX 4.5.1

2010-10-20 Thread Justin A. Lemkul
TJ Mustard wrote: On October 20, 2010 at 9:22 PM "Marcelo Brandão" wrote: > Hello! > I am new to this list, probably someone has have the same problem I > am facing now with the use of Gromacs to calculate FEP (Free energy > pertubaion). > I've followed the gromacs tutorial for Free

Re: [gmx-users] FEP Calculation problem on GMX 4.5.1

2010-10-20 Thread TJ Mustard
On October 20, 2010 at 9:22 PM "Marcelo Brandão" wrote: > Hello! >  I am new to this list, probably someone has have the same problem I > am facing now with the use of Gromacs to calculate FEP (Free energy > pertubaion). > I've follow

[gmx-users] FEP Calculation problem on GMX 4.5.1

2010-10-20 Thread Marcelo Brandão
Hello! I am new to this list, probably someone has have the same problem I am facing now with the use of Gromacs to calculate FEP (Free energy pertubaion). I've followed the gromacs tutorial for Free energy Calculation available at http://www.dillgroup.ucsf.edu/group/wiki/index.php/Free_Energy:_T