[gmx-users] syntax for switching between multiple position restraint .itp in the .top file

Low Soo Mei lowsm at bii.a-star.edu.sg
Mon Apr 28 09:09:33 CEST 2008


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: lowsm at bii.a-star.edu.sg

Biomolecular Modelling and Design Group's homepage:
http://www.bii.a-star.edu.sg/research/bmad/bmad.php
--------------------------------------------------




More information about the gromacs.org_gmx-users mailing list