Re: [gmx-users] density off

2011-04-20 Thread David van der Spoel
On 2011-04-20 20.10, Juliette N. wrote: Hi David, I used to apply NPT to fix the density, how can I get the denisty using NVT? You turn off P coupling and fix the right density by scaling using editconf. On 20 April 2011 13:46, David van der Spoel mailto:sp...@xray.bmc.uu.se>> wrote: On

Re: [gmx-users] density off

2011-04-20 Thread Juliette N.
Hi David, I used to apply NPT to fix the density, how can I get the denisty using NVT? On 20 April 2011 13:46, David van der Spoel wrote: > On 2011-04-20 19.40, Juliette N. wrote: > >> Hello, >> >> I am trying to obtain the density for my system that is exactly >> identical to experimental valu

Re: [gmx-users] density off

2011-04-20 Thread David van der Spoel
On 2011-04-20 19.40, Juliette N. wrote: Hello, I am trying to obtain the density for my system that is exactly identical to experimental value but whatever pressure I apply density is still off by 3%. Is this issue common? -- Thanks, Jennifer N. Yes, force fields are not perfect. How about run