[gmx-users] Fwd: Issues using tabulated potentials for coarse-grained simulation
tamisra1985 at gmail.com
Sat Jul 25 16:47:46 CEST 2015
Hi Brian :
I am also having a similar kind of issue in running a simulation of CG
Ionic liquid molecules having tabulated 9-6 LJ potential . Surprisingly , I
find that the density steadily increasing even after 30 ns , and the box
length consequently decreasing . Though the temperature , pressure are OK .
In my case I have used tc-grps = system .
Can you tell me how to resolve this issue ? Are there any other techniques
without using separate temperature couplings for group molecules?
Post Doctoral Research Fellow
Technische Universität Darmstadt
Institut für Festkörperphysik
64289 Darmstadt , Germany
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