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Ghemical: Molecular modelling - Message forums

qm's
Submitted by Filippo Bicocco; posted on Tuesday, April 17, 2001
I import an mm 1 gp file into the qm 1 gp project, I try to compute the molecules energy, but as soon as I select "energy" the entire program shuts down. I noticed the /home/xxx/mpqc-target/lib during the first make of installation, and I realized that I had to copy all the files of /home/xxx/mpqc-1.2.5 and paste them into /home/xxx/mpqc-target. Do other mpqc files need to copied and pasted in other folders as well? Please, if you have any suggestions let me know... I love the program so far...
qm's
Submitted by Tommi Hassinen; posted on Sunday, August 26, 2001
Hi, and sorry for the late answer. Haven't checked this for a while, so if you don't get response here please use email instead. Did you compile your MPQC as explained in the INSTALL file? You see, no parallelization can be used in MPQC, and those features must be disabled when configuring/compiling it. At aug/sep we will roll out a new version 0.80 with much improved QM features, including a built-in MOPAC7 for semiempirical methods. :-) TH
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