[gmx-users] Steered MD: Gromacs 4.0

elson -- Matthew L. Danielson Graduate Student of Medicinal Chemistry & Molecular Pharmacology College of Pharmacy, Nursing, and Health Sciences Purdue University MCMP RHPH 504c 575 Stadium Mall Drive West Lafayette, IN 47907-2091 (765)496-6643 office -- gmx-users mailing list

Re: [gmx-users] Compiling 4.0.7 parallel fails

an kumar Choudhury NCL, Pune INDIA On Sat, Feb 6, 2010 at 5:47 AM, Jussi Lehtola mailto:jussi.leht...@helsinki.fi>> wrote: On Fri, 2010-02-05 at 15:29 -0500, Matthew L. Danielson wrote: > Compiling fftw and openmpi seems to finish successfully. The serial > version of gromacs

[gmx-users] Compiling 4.0.7 parallel fails

Matt Danielson -- Matthew L. Danielson Graduate Student of Medicinal Chemistry & Molecular Pharmacology College of Pharmacy, Nursing, and Health Sciences Purdue University MCMP RHPH 504c 575 Stadium Mall Drive West Lafayette, IN 47907-2091 (765)496-6643 office -- gmx-users mailing listgmx-user

Re: [gmx-users] grompp in GROMACS 4

grompp and grompp_mpi Is it there is change in the command? or is due to other problems? THANKS. Hotmail: Free, trusted and rich email service. Get it now. <https://signup.live.com/signup.aspx?id=60969> -- Matt

Re: [gmx-users] force field: heme group

it that you tried? The error message is quite clear - you do not have a [ HEME ] directive in the .rtp file for whatever force field you're trying to use. -Justin Rama -- Matthew L. Danielson Graduate Student of Medicinal Chemistry & Molecular Pharmacology College