My backbone restraints is shown in the "Protein_A.itp" file:
#ifdef POSRES
#ifndef POSRES_FC
#define POSRES_FC 1000.00
#endif
[ position_restraints ]
1 1 POSRES_FC POSRES_FC POSRES_FC
3 1 POSRES_FC POSRES_FC POSRES_FC
5 1 POSRES_FC POSRES_FC POSRES_FC
......
162 1 POSRES_FC POSRES_FC POSRES_FC
163 1 POSRES_FC POSRES_FC POSRES_FC
#endif
The Martini protein tutorial said: specify "define = -DPOSRES" in the mdp file
for "gmx grompp".
However, adding "define = -DPOSRES" to the mdp file causes the error:
Fatal error:
Cannot find position restraint file restraint.gro (option -r).
>From GROMACS-2018, you need to specify the position restraint coordinate files
explicitly to avoid mistakes, although you can still use the same file as you
specify for the -c option.
The tutorial uses Gromacs 5, but I am using Gromacs 2018. Is this the problem
for that?
How can I trigger those restraints in "Protein_A.itp" file using Gromacs 2018?
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
