[gmx-users] What exactly is the artifact caused by setting refcoord_scaling=no with position restraint

Yun Shi yunshi09 at gmail.com
Wed Oct 31 17:43:28 CET 2012

Hi everyone,

After reading the manual and some earlier threads, I understand that this
would cause incorrect pressure and some "artifact". I found gromacs4.5.4
does not give warning while gromacs4.5.5 does?

But I wonder how large would the average pressure deviate when setting
refcoord_scaling=no compared when setting refcoord_scaling=com/ all, with
absolute position restraints? Does the pressure reported in .log file still
correct when setting refcoord_scaling=no?


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