Dear AMBER-uses,
I installed AMBER14 successfully, but i have some problem with Ambertools14, and any suggestion is appreciated.
I tried to develop force field parameters of an organic molecule by using antechamber. Firstly, i optimized the organic molecule by using Gaussian 03, and then try top get the resp charge of the atoms, the command is: antechamber -fi gout -fo ac -i XX.log -o XX_resp.ac -c resp.
But i got the error: Error: cannot run "$AMBERHOME/bin/resp", no such file or directory. I found that there is no resp file in that directory.
Then i tried to use bcc charge, and the command is: antechamber -i XX.log -fi gout -o XX.mol2 -fo mol2 -c bcc -s 2, but i got the following error:
Running:$AMBERHOME/bin/sqm
*** The MPI_comm_f2c() function was called before MPI_INIT was invoked.
*** Your MPI job will now abort.
Local abort before MPI_INIT completed successfully:not able to aggregate error messages, and not able to guarantee that all other processes were killed!
Error: cannot run "$AMBERHOME/bin/sqm" of bcc() in charge.c properly, exit.
I have no idea where is the problem, please give me some help!!
Thanks!!
Fugui
PS: the ambertools14 was not installed after AMBER14 installation. Because i found there is no antechamber in $AMBERHOME/bin, then i went to the directory : $AMBERHOME/ambertoos/src/antechamber, and use the command "make install" to install the antechamber.
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Received on Sat Jan 31 2015 - 10:30:02 PST
