Emanuel Birru wrote:
Hi,
Your foreign_lambda value is only one, please put all your lambda values
separated by space and you will get the dhdl file. And make sure that
This is not required. You can specify as many or as few foreign_lambda values
as you like.
you use –deffnm when you run your mdrun to get all the out put files by
default.
The -deffnm flag controls the names of the files, not which ones are written.
-Justin
Cheers,
*From:* gmx-users-boun...@gromacs.org
[mailto:gmx-users-boun...@gromacs.org] *On Behalf Of *Moeed
*Sent:* Thursday, 24 March 2011 4:13 AM
*To:* gmx-users@gromacs.org
*Subject:* [gmx-users] no output dgdl file
Hello,
I have a little problem with FE output file. Below is the settings and
also I am including -dgdl in the command I issue but no dgdl (or dhdl)
file generates. I dont figure where the problem lies ! (version 4.5.3).
free_energy = yes
init_lambda = 0
delta_lambda = 0
sc_alpha = 0.5
sc-power = 1
sc_sigma = 0.3
foreign_lambda = 0.1
dhdl_derivatives = yes
couple-moltype = Polymer
couple-lambda0 = vdw-q
couple-lambda1 = none
couple-intramol = yes
nstdhdl = 10
separate_dhdl_file = yes
dh_hist_size = 0
dh_hist_spacing = 0.1
Best
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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