[gmx-users] Restraints not working during minimization

[James]

>
> Hi,


What minimization type are you using? Quasi-Newtonian (L-BFGS) doesn’t
> respect restraints; others do.


Sincerely,
James Ryley

>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 7 Feb 2019 11:03:50 +0530
> From: Ashraya Ravikumar <ashrayar at gmail.com>
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Position restrained energy minimization
> Message-ID:
>         <
> CAHRLd0o0nb3KvFpnuRSwXA+TRz2X0gMOS5n-xtGmPeiswJWvDw at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Hi,
>
> I am trying to do position restrained energy minimization of a solvated
> peptide, where the peptide is restrained but the solvent is free to move.
> But I do see the positions of the atoms of the peptide change. I increased
> the force value in position restraint file to 10000 from 1000, but it
> doesn't help. It is important for my analysis that the internal bond
> parameters (bond lengths, angles, and torsion angle) of the peptide do not
> change from its initial values. Is there any solution for this?
>
> Thanks in advance.
>
> Regards,
> Ashraya
>
>
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> End of gromacs.org_gmx-users Digest, Vol 178, Issue 22
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-- 
Sincerely,
James Ryley, PhD, Patent Agent

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