Re: [gmx-users] REMD: after replica exchange breakdown

2011-05-11 Thread Mark Abraham
On 11/05/2011 10:59 PM, SebastianWaltz wrote: On 05/11/2011 05:20 AM, Mark Abraham wrote: On 05/11/2011 02:32 AM, SebastianWaltz wrote: Dear GROMACS User, I'm running a REMD MD of 32 replicas. It worked for the first few replica exchanges. After 30ps again two replicas were exchanged and I rec

Re: [gmx-users] REMD: after replica exchange breakdown

2011-05-11 Thread SebastianWaltz
On 05/11/2011 05:20 AM, Mark Abraham wrote: > On 05/11/2011 02:32 AM, SebastianWaltz wrote: >> Dear GROMACS User, >> >> I'm running a REMD MD of 32 replicas. It worked for the first few >> replica exchanges. After 30ps again two replicas were exchanged and I >> received the Error: >> x particles co

Re: [gmx-users] REMD: after replica exchange breakdown

2011-05-10 Thread Mark Abraham
On 05/11/2011 02:32 AM, SebastianWaltz wrote: Dear GROMACS User, I'm running a REMD MD of 32 replicas. It worked for the first few replica exchanges. After 30ps again two replicas were exchanged and I received the Error: x particles communicated to PME node y are more than a cell length out of t

[gmx-users] REMD: after replica exchange breakdown

2011-05-10 Thread SebastianWaltz
Dear GROMACS User, I'm running a REMD MD of 32 replicas. It worked for the first few replica exchanges. After 30ps again two replicas were exchanged and I received the Error: x particles communicated to PME node y are more than a cell length out of the domain decomposition cell of their charge gro