AMBER Archive (2005)

Subject: AMBER: AMBER compilation with -DREM

From: Sergey Krishtal (skrishtal_at_mail.ru)
Date: Tue Nov 29 2005 - 06:45:46 CST

Dear AMBER users,

I'm a newcomer to LINUX systems and AMBER. I have the following problem:

I'm going to perform replica exchange simulations as implemented in AMBER8. I did the following things to compile AMBER8 in an appropriate way:

after serial installation:

1.
cd AMBERHOME/src
make clean
./configure -mpich -ifc7
make AMBERBULDFLAGS='-DREM' parallel

2.
cd AMBERHOME/src
make clean
./configure -mpich -ifc7
in config.h I've set AMBERBUILDFLAGS to -DREM
make parallel

In both cases, I've got the message: "Installation of Amber (parallel) completed". However, when I tried to run REMD simulations, I've got the following: "mdfil: Error unknown flag: -rem".

I have claster consisted of Pentium 4 3.2 gHz workstations under SuSe Linux OS.

I would be glad for any help. Thanks in advance.

Best regards,
Sergey

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