From: Justin Lemkul Date: Sat, 26 Feb 2011 13:29:23 +0000 (-0500) Subject: Fixed some typos in mdp_opt.html X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=8983517cd4e7df411b7062b72bc1d65f1cd805de;p=alexxy%2Fgromacs.git Fixed some typos in mdp_opt.html --- diff --git a/share/html/online/mdp_opt.html b/share/html/online/mdp_opt.html index 4d261bc1ae..dc451e7a0b 100644 --- a/share/html/online/mdp_opt.html +++ b/share/html/online/mdp_opt.html @@ -1370,7 +1370,7 @@ for all restraints and the molecular order tensor to the energy file
Only use topology A.
yes
Interpolate between topology A (lambda=0) to topology B (lambda=1) -and write the derivative of the Hamiltonian with respect to lambda (as specified with dhdl_derivatives), or the Hamiltonian differences w.r.t. other lambda valies (as specified with foreign_lambda) to +and write the derivative of the Hamiltonian with respect to lambda (as specified with dhdl_derivatives), or the Hamiltonian differences with respec to other lambda values (as specified with foreign_lambda) to the energy file and/or to dhdl.xvg, where they can be processed by, for example g_bar. The potentials, bond-lengths and angles are interpolated linearly as described in the manual. When sc_alpha is larger than zero, soft-core @@ -1386,7 +1386,7 @@ be determined and written to dhdl.xvg every nstdhdl steps. Free energy differences between different lambda values can then be determined with g_bar.
dhdl_derivatives: (yes)
-
If yes (the default), the derivatives of the Hamiltonian w.r.t. lambda at each nstdhdl step are written out. These values are needed for interpolation of linear energy differences with g_bar (although the same can also be achieved with the right foreign lambda setting, that may not be as flexible), or with thermodynamic integration
+
If yes (the default), the derivatives of the Hamiltonian with respect to lambda at each nstdhdl step are written out. These values are needed for interpolation of linear energy differences with g_bar (although the same can also be achieved with the right foreign lambda setting, that may not be as flexible), or with thermodynamic integration
sc_alpha: (0)
the soft-core parameter, a value of 0 results in linear interpolation of the LJ and Coulomb interactions