Please keep the discussion on the mailing list.
On 8/19/14, 6:01 AM, Swapnil Kate wrote:
hello Justin,
Now I have 5 compound system in which one is solvent (n decane) (non
disappearing). I want to calculate free energy of the other compounds. In which
I want to show two molecules are disappear
On 8/17/14, 10:36 AM, Swapnil Kate wrote:
hello Justin
Thank you for your advice, that was really fruitful.
can you kindly tell me how to visualize the molecule which is appearing or
disappearing (lamda 0 to 1, lamda 1 to 0 respectively)?
Visualize it like you would anything else. As f
hello Justin
Thank you for your advice, that was really fruitful.
can you kindly tell me how to visualize the molecule which is appearing or
disappearing (lamda 0 to 1, lamda 1 to 0 respectively)?
moving forward i am interested in calculating free energy of reacting mixtures
so could you plea
On 8/13/14, 12:05 PM, Swapnil Kate wrote:
hello justin,
i used g_bar -b 100 -f lamda_0/dhdl.xvg -o -oi -oh
With a single input file there's nothing to do. You need to provide all data
files (from all of the lambda values) to g_bar. See my tutorial for details.
-Justin
swapnil
On We
On 8/13/14, 11:19 AM, Swapnil Kate wrote:
hello,
I am trying to generate free energy of solvation using g_bar gromacs tool,
i have carried out all steps given in manual for solvation energy, but when i
am trying to use g_bar command it shows 'nothing to calculate'.
what can be the possible
hello,
I am trying to generate free energy of solvation using g_bar gromacs tool,
i have carried out all steps given in manual for solvation energy, but when i
am trying to use g_bar command it shows 'nothing to calculate'.
what can be the possible errors because i am not getting correct values
