[gmx-users] volume not shrinking when restrains present

p buscemi pbuscemi at q.com
Wed Jun 5 19:48:54 CEST 2019

Dear Users,
I've been trying to solve this for several days. A box with 100 polymer strands restrained in only the x direction on either end is built and under nvt the strands will coalesce into groups of 8-15 molecules. Under npt isotropic or semiisotropic or surface-tension, the box will not collapse in the y or z direction. If the restraints are removed the box will shrink and the elongated polymers "ball-up" as expected. Should restraints affect the decrease in box volume in this manner ?
Thanks for any comments...

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