[gmx-users] Distance restraints at topology file between gromacs-5.1.4 and gromacs-2018.4

Jang, Jae W. jwjang at caltech.edu
Tue Jan 8 05:31:01 CET 2019


Hi, Gromacs users and developers

Actually, I used distance constraint for each chain.itp file.
(for example, I added following for chainA.itp /chainB.itp/chainC.itp and so on
[distance_restraints]
;       i       j       ?       label   funct   lo      up1     up2     weight
        155     1762    1       0       2       0       1.834174633     2.834174633     1
        174     1128    1       1       2       0       1.948664904     2.948664904     1
………


It was ok for gromacs-5.1.4 for running.
But, in the gromacs-2018.4, it shows following error.
All distance restraint parameter entries in the topology should be consecutive

So, I tried to remove those distance constraint from all the itp file.
Then, it runs well at gromacs-2018.4
And, I put distance restriants to only chainA.itp.
Then, it runs well at gromacs-2018.4
And, additionally, I started to put distance restraint to chainB.itp.
It started to shows the error
All distance restraint parameter entries in the topology should be consecutive
(Maybe it means all the separated each chain distance restriants should be in the same file. Is it right?? )

I believe gromacs-2018.4 has changed some setting.
I searched this issue in the internet, but I found no answer.

Any suggestion would be needed (urgently).
Sincerely,
Jaewan Jang


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