Hi gmx-users,
If I use different position restraints during each stage of
minimization, should I separately write all my restraints in the same
.top file in this manner,
#ifdef LIPID_ALL_POSRE
#include "lipid_all_posre.itp"
#ifdef WATER_POSRE
#include "water_posre.itp"
#ifdef LIPID_HEADGRP_POSRE
#include "lipid_headgrp_posre.itp"
or would it be possible for me to group all my restraints together in
the same .top file as a switch, (I'm also not sure if the syntax below
is correct in Gromacs),
#ifdef LIPID_ALL_POSRE
#include "lipid_all_posre.itp"
#elseif WATER_POSRE
#include "water_posre.itp"
#else
#include "lipid_headgroup_posre.itp"
Thanks for your help in advance.
Cheers,
Soo Mei
--------------------------------------------------
Ms. Low Soo Mei
Research Assistant
Biomolecular Modelling and Design Group
Bioinformatics Institute,
30 Biopolis Street, #07-01, Matrix,
Singapore 138671
Tel: +65-64788300 Fax: +65-64789047
e-mail: [EMAIL PROTECTED]
Biomolecular Modelling and Design Group's homepage:
http://www.bii.a-star.edu.sg/research/bmad/bmad.php
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