Re: [gmx-users] problem in compiling GMX with MPI

thanks you,Mark the problem has been solved. I redefined the flag of openmpi, then gmx compliled successfully. -- Sincerely yours Dr Ji-Nan Niu School of Materials Science and Engineering. China University of Mining and Technology. Jiangsu Province, XuZhou 221116 P. R. China -- gmx-us

Re: [gmx-users] problem in compiling GMX with MPI

Hi, Mark: Thanks for your reply. my configure line is just simple : ./configure --prefix=/home/njn/zms/1gmx4.5.5 --enable-mpi this would cause the following error: --- .. checking size of off_

[gmx-users] problem in compiling GMX with MPI

Hi, everyone: when I compiled GMX4.5.5, I encountered a problem and failed many times， SOS! Below is my config.log: /usr/bin/uname -p = unknown /bin/uname -X = unknown /bin/arch = x86_64 /usr/bin/arch -k = unknown /usr/convex/getsysinfo = unknown /usr/bin/hostinfo =

[gmx-users] Re: -dt option in g_velacc

On 8/08/2011 11:08 PM, Mark Abraham wrote: >I don't quite follow your question, but for correlation functions to be >computed accurately, you need data collected much more frequently >than >the relevant time scales. That can require good planning. >Mark Hi,Mark and other gmx users： when I used g_

[gmx-users] -dt option in g_velacc

Hi, gmx users: when I used g_velacc to calculate VAF, I found the minimum of dt could be taken to 0.1 ps, but smaller. If I want to gain more precise results, how can I do?? thanks! -- Sincerely yours Dr Ji-Nan Niu School of Materials Science and Engineering. China University of Mining a

Re:Re: [gmx-users] what's the philosophy of -ci option in "genbox"?

Lemkul, thanks At 2011-05-25 18:56:59，"Justin A. Lemkul" wrote: > > >牛继南 wrote: >> Hi，gmx users: >> Recently, I have a question——what's the philosophy of -ci option in >> "genbox"? >> My understanding is that a molecule is randomly generated in the hole at >> first, then a new location around th