could look at?
Thanks,
Cara
From: mark.j.abra...@gmail.com
Date: Wed, 20 May 2015 11:47:43 +
To: gmx-us...@gromacs.org; gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] Lincs all-bonds causing instability in
otherwise stable system
Hi,
Sorry that was so
...@gmail.com
Date: Wed, 20 May 2015 11:47:43 +
To: gmx-us...@gromacs.org; gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] Lincs all-bonds causing instability in otherwise
stable system
Hi,
Sorry that was so painful for you. The LINCS documentation in the manual
suggests
Hi,
Sorry that was so painful for you. The LINCS documentation in the manual
suggests that that combination of bonds becoming constraints won't work
well. Perhaps we should add a 3-edge cycle detector to grompp?
If you actually want a rigid planar DMSO, then three real atoms and a
virtual site
Hi everyone,
I never got a reply to my message but I figured out the problem by myself. Just
in case anyone else runs into a similar problem I thought I should explain what
was wrong and share the solution.
I was using a DMSO topology from the ATB that uses extra bonds to fix the
geometry
