All #endif lines have gone missing although I guess where they should be
placed. Each #if needs to be matched with one #endif.
Back to your question, it's a style matter but good style brings clarity
and avoids mistakes.
For the first, in mdp file, the defined variable list grows as the stage
change. So the user needs to know which ones to be included in different
stages.
The second takes LIPID_ALL_POSRE as requirement for WATER_POSRE so it
could prevent some degree of misuses.
I would prefer first one because it gives total control and thus
flexiblity in the mdp file.
Regards,
Yang Ye
Low Soo Mei wrote:
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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