Re: [gmx-users] Umbrella Sampling and .pdo format file

Please search in the mailing list archive. It's a problem of the g_wham and there was a fixed version from David Bostick of Scripps. Chenyue On Mon, Jul 21, 2008 at 12:04 PM, crascgap <[EMAIL PROTECTED]> wrote: > Hi everyone. > > I have exactly the same problem as user VENKATESH HARIHARAN from >

[gmx-users] Umbrella Sampling and .pdo format file

Hi everyone. I have exactly the same problem as user VENKATESH HARIHARAN from our gmx-user list. I am running this command to calculate the pmf: mdrun -s system.tpr -pi umbrella.ppa -po umbrella.1.0.0.ppa -pn index.ndx -pd umbrella.1.0.0.pdo -deffnm umbrella.1.0.0 -v & And then I get this .pdo