From: David van der Spoel Date: Thu, 9 Apr 2015 06:48:59 +0000 (+0200) Subject: Clarified comments for time-dependent electric fields. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=3990ef13adbacb249779a7fd4726bc704266c120;p=alexxy%2Fgromacs.git Clarified comments for time-dependent electric fields. Change-Id: Id5644a14d6a41ca3d9c634dc0eaefe4069c0b618 --- diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c index 21ffe30216..4b53e5b1e1 100644 --- a/src/gromacs/gmxpreprocess/readir.c +++ b/src/gromacs/gmxpreprocess/readir.c @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -2207,6 +2207,9 @@ void get_ir(const char *mdparin, const char *mdparout, CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)"); CTYPE ("and a phase angle (real)"); STYPE ("E-x", is->efield_x, NULL); + CTYPE ("Time dependent (pulsed) electric field. Format is omega, time for pulse"); + CTYPE ("peak, and sigma (width) for pulse. Sigma = 0 removes pulse, leaving"); + CTYPE ("the field to be a cosine function."); STYPE ("E-xt", is->efield_xt, NULL); STYPE ("E-y", is->efield_y, NULL); STYPE ("E-yt", is->efield_yt, NULL);