Re: [gmx-users] compression- NPT

2011-04-13 Thread Mark Abraham
On 14/04/2011 2:53 PM, Moeed wrote: On 13 April 2011 17:14, Mark Abraham > wrote: On 14/04/2011 4:36 AM, Moeed wrote: Hello everyone, I have encountered a strange behavior while compressing a pure system. I am applying 100

Re: [gmx-users] compression- NPT

2011-04-13 Thread Moeed
On 13 April 2011 17:14, Mark Abraham wrote: > On 14/04/2011 4:36 AM, Moeed wrote: > >> Hello everyone, >> >> I have encountered a strange behavior while compressing a pure system. >> >> I am applying 100 bar pressure with PME and it turned out that this >> pressure leads to density of 20 SI. Chan

Re: [gmx-users] compression- NPT

2011-04-13 Thread Mark Abraham
On 14/04/2011 4:36 AM, Moeed wrote: Hello everyone, I have encountered a strange behavior while compressing a pure system. I am applying 100 bar pressure with PME and it turned out that this pressure leads to density of 20 SI. Changing PME to SHIFT compresses the system to density of above 60

[gmx-users] compression- NPT

2011-04-13 Thread Moeed
Hello everyone, I have encountered a strange behavior while compressing a pure system. I am applying 100 bar pressure with PME and it turned out that this pressure leads to density of 20 SI. Changing PME to SHIFT compresses the system to density of above 600 SI!! and I should add that PME and shi