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Tetsuro NAGAI

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06/16/2017

10:37 AM GROMACS Feature #2207 (New): solvent excluded volume of large molecule with periodic boundary condition
As I suspect that the current gmx sasa command (source code would be nsc.c) does not give correct solvent excluded vo...

11/12/2013

09:20 AM GROMACS Bug #1362: REMD simulation in NPT ensemble have unreasonable box sizes, with single cpu core per replica
Thank you very much for your comments.
I hope so; the effect of an incorrect nose-hoover state has little effects on...

11/04/2013

03:32 AM GROMACS Bug #1362: REMD simulation in NPT ensemble have unreasonable box sizes, with single cpu core per replica
Does anyone has idea whether the bug affects NVT-ensemble REMD simulations?

10/25/2013

05:50 AM GROMACS Bug #1362 (Closed): REMD simulation in NPT ensemble have unreasonable box sizes, with single cpu core per replica
Replica-exchange simulations of NPT ensemble with a single CPU core per replica have
unreasonable box-size behavior ...

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