Hello, Xavier Periole
I have resolved my problem. Thanks for your help. You are so kind!
Li Zhenhai
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
China
Tel: 86-10-62773779
E-mail: [EMAIL PROTECTED]
2007-10-12
=== 2007-10-11 21:26:32 您在来信中写道
Hello, Jian Yin
Thanks for your help. I have solved my problem just now.
Li Zhenhai
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
China
Tel: 86-10-62773779
E-mail: [EMAIL PROTECTED]
2007-10-12
=== 2007-10-12 22:04:31 您在来信中写道：===
>Send gmx-us
T use the a trr trajectory (full precision). the coordinates
in xtc files are not precise enough.
2- the molecule.mdp should be identical to the original one except
for the update of the neighbor list (nstlist = 1) and print energies
every step (nstenergy).
Li Zhenhai
Department of Engineering Mecha
n ()
| {
| #ifndef __GNUC__
|choke me
| #endif
|
| ;
| return 0;
| }
configure:2986: result: no
And I also change the environment as below, but I met the same error.
export CC=xlc;
export MPICC=mpcc;
export F77=xlf;
export CXX=xlC;
export CFLAGS="-O2 -qarch=pwr2 -qtune=pwr2&qu
tune=pwr2"
export FFLAGS="-O2 -qarch=pwr2 -qtune=pwr2"
Could anybody here help me? Any more ideas would be very much
appreciated.
Li Zhenhai
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
China
Tel: 86-10-62773779
E-mail: [EMAIL PROTECTED]
2
Hello, Tawhid
In the file pull.ppa, you can appoint a direction to pull
And if you want to pull some atoms together, you can make them in one same
group in the *.ndx file and give them a name like ‘pull'. And then, put the
'pull' in group_1 .
Li Zhenhai
Department of Engine
Hi, Mark
You mean I should use gcc to compile the fftw, or both of fftw and gromacs?
In fact I want to install a parellel gromacs, so perhaps I can install
fftw with gcc, and install gromacs with xlc and mpcc?
Thanks for your response.
Li Zhenhai
Department of Engineering
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