How to define different position restraint files in pull.mdp

User discussions
1

Hello everyone
Can anyone please help me regarding modification in pull.mdp file when I have 3 different position restraint files… I have already made changes in topology file but I am confused on how to define these 3 DPOSRES in .mdp file. This is what I have done in topology file:
; Include chain topologies
#include “topol_Protein_chain_A.itp”
#ifdef POSRES_CHAIN_A
#include “posre_chain_a.itp”
#endif

#include “topol_Protein_chain_B.itp”
#ifdef POSRES_CHAIN_B
#include “posre_chain_b.itp”
#endif

#include “topol_Protein_chain_C.itp”
#ifdef POSRES_CHAIN_C
#include “posre_chain_c.itp”
#endif

Please help me in mentioning these 3 POSRES_CHAIN_A, POSRES_CHAIN_B, POSRES_CHAIN_C in .mdp file

2

Hi,

you can define them in a consecutive way on one line in the mdp file.
define = -DPOSRES_CHAIN_A -DPOSRES_CHAIN_B -DPOSRES_CHAIN_C

Best regards
Alessandra

3

Thank you alevilla for this advice.