On 11/4/13 1:31 AM, Gianluca Interlandi wrote:
Is there a way to tell from the log file whether positional restraints are
really activated or not?
Yes, there is a position restraint energy term written to the .log and .edr
files if the restraints are active.
-Justin
--
==
Is there a way to tell from the log file whether positional restraints are
really activated or not?
Thanks,
Gianluca
On Sun, 3 Nov 2013, Justin Lemkul wrote:
On 11/3/13 12:38 AM, Gianluca Interlandi wrote:
Is it possible to use position restraints:
define = -DPOSRES
during an energ
On 11/3/13 12:38 AM, Gianluca Interlandi wrote:
Is it possible to use position restraints:
define = -DPOSRES
during an energy minimization? I tried to do that but it looks like all atoms
are moved during minimization:
Depending on the forces present in the system, it is possible that the a
(which seems to keep the protein where I want at this point).
Sincerely,
Stephan Watkins
Gesendet: Sonntag, 03. November 2013 um 05:38 Uhr
Von: "Gianluca Interlandi"
An: "Discussion list for GROMACS users"
Betreff: [gmx-users] DPOSRES and energy minimization
Is it poss
Is it possible to use position restraints:
define = -DPOSRES
during an energy minimization? I tried to do that but it looks like all
atoms are moved during minimization:
; VARIOUS PREPROCESSING OPTIONS =
title=
cpp = /lib/cpp
include =
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