[AMBER] Can't put position restrains on ions

From: Andrea H. Kasun <andrea.h.kasun.gmail.com>
Date: Wed, 16 Jan 2019 16:33:48 +0100

Dear Amber users,

I need to fixate CL ions which are specifically positioned near the
protein ligand, and this distances between protein ligand and CL ions need
to stay unchanged trough all MD simulation.
I tried to run first cycle of minimization with this input file:
    maxcyc=5000, imin=1, ntmin=1, ncyc=1000,
    igb=0, ntb=1, cut=10.0, dielc=1.0,
    ntpr=10, nsnb=20,
    ibelly=0, ntr=1, ntc=1, ntf=1,
    restraintmask=':253,692-697', restraint_wt=1000.0,
restrained PROTEIN
RES 1 697
But even with extra restraint, CL- ions (RESID 694 and 697) change their
positions. With every other cycle of minimisation the distance is getting
bigger and bigger. I tried to increase restraint_wt to 10000 but the
distance continues to change... Can you please give me advice how to fixate
this ions? I don't want to use ibelly option because of its incompatibility
with GPU.

Thank you in advance,
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Received on Wed Jan 16 2019 - 08:00:04 PST
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