HyperChem

 

RM1 is a new feature of HyperChem 8.

 

You may download an evaluation copy.

 

 

Warning: there was a bug in the first implementation of RM1 in Hyperchem 8. In recent versions, this may have been corrected. Nevertheless, if you want to check if RM1 is running correctly in your installation of Hyperchem 8, simply optimize the structure of hydrogen fluoride. The correct value of the interatomic distance should be 0.917Å and its heat of formation should be -67.79 kcal.mol-1. If these values appear any different, such as 0.912Å and -134.19kcal.mol-1, please, contact Hyperchem support for the bug fix.

In case you are an experienced user and you want to carry out the bug fix yourself, you must first agree with the  disclaimer and conditions below. Then, do the following very carefully:

  1. Find the folder C:\Hyper80\Runfiles.
    C:\Hyper80\ is the default installation folder. If you installed Hyperchem in a different folder, please find it now.
     
  2. In this folder, you will find the files rm1.abp, rm1_1.abp, rm1_2.abp, and rm1_3.abp. These files contain the RM1 parameters.

  3. Rename the existing rm1.abp to rm1.abp_old, rm1_1.abp to rm1_1.abp_old; rm1_2.abp to rm1_2.abp_old; and rm1_3.abp to rm1_3.abp_old; and leave them there.
     
  4. Download RM1_Hyper80.zip, which contains the files rm1.abp_rm1, rm1_1.abp_rm1, rm1_2.abp_rm1, and rm1_3.abp_rm1, and extract these three files to the directory found in the step 2 above. These files should contain the RM1 parameters.
     
  5. Rename rm1.abp_rm1 to rm1.abp; rm1_1.abp_rm1 to rm1_1.abp; rm1_2.abp_rm1 to rm1_2.abp; and rm1_3.abp_rm1 to rm1_3.abp.
     
  6. Now, check that you indeed have RM1 running in Hyperchem: draw the molecule of hydrogen fluoride, HF; choose RM1 in the dropdown menu Setup/Semiempirical; and optimize its geometry. If the optimized HF bond length is 0.917 angstroms and the heat of formation -67.79 kcal.mol-1, then RM1 has been correctly installed.

Warning: if you are using RM1 in HyperChem, please make sure that your molecular system contains only atoms of H, C, N, O, P, S, F, CL, Br and I. These are the only ones which have, so far, parameters in RM1. However, these are enough for modeling most molecular systems of importance to organic chemistry, biochemistry and pharmaceutical research.

 


DISCLAIMER:
Although we will try to solve users difficulties to our best, we cannot guarantee that we will be able to do that. Indeed, we do not have the means to fully support RM1 on a worldwide basis. Please, be patient if we do not reply to your e-mails in a timely fashion.
NO WARRANTIES
www.sparkle.pro.br EXPRESSLY DISCLAIMS ANY WARRANTY for the usage of RM1_Hyper80.zip and the files therein.
RM1_Hyper80.zip, the files therein, and any related documentation is provided "as is" without warranty of any kind, either express or implied, including, without limitation, the implied warranties or merchantability, fitness for a particular purpose, or non-infringement. The entire risk arising out of use or performance of RM1_Hyper80.zip and the files therein remains with you.
RM1_Hyper80.zip is not fault tolerant and should not be used in any environment which requires this.
NO LIABILITY FOR DAMAGES
In no event shall www.rm1.sparkle.pro.br be liable for any damages whatsoever (including, without limitation, damages for loss of business profits, business interruption, loss of business information, or any other pecuniary loss) arising out of the use of or inability to use RM1_Hyper.zip and the files therein, EVEN IF WWW.RM1.SPARKLE.PRO.BR HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES.

 

 

RM1 in HyperChem 7.5

For the earlier 7.5 version of HyperChem, you can still easily run RM1 by simply replacing the AM1 parameters in Hyperchem with the RM1 ones.

If you are an experienced user and if you agree with the disclaimer and conditions below, do the following very carefully:

  1. Find the folder C:\Hyper75\Runfiles.
    C:\Hyper75\ is the default installation folder. If you installed Hyperchem in a different folder, please find it now.
     
  2. In this folder, you will find the files Am1_1.abp, Am1_2.abp, and Am1_3.abp. These files contain the AM1 parameters.

  3. Rename the existing Am1_1.abp to Am1_1.abp_am1; Am1_2.abp to Am1_2.abp_am1; and Am1_3.abp to Am1_3.abp_am1; and leave them there.
     
  4. Download RM1_Hyper75.zip which contains the files Am1_1.abp_rm1, Am1_2.abp_rm1, and Am1_3.abp_rm1, and extract these three files to the directory found in the step 2 above. These files contain the RM1 parameters.
     
  5. Rename Am1_1.abp_rm1 to Am1_1.abp; Am1_2.abp_rm1 to Am1_2.abp; and Am1_3.abp_rm1 to Am1_3.abp.
     
  6. Now, check that you indeed have RM1 running in Hyperchem: draw the molecule of hydrogen fluoride, HF; choose AM1 in the dropdown menu Setup/Semiempirical; and optimize its geometry. If the optimized HF bond length is 0.917 angstroms, then RM1 has been correctly installed.

That is it! From now on, whenever you select AM1 in the HyperChem dropdown menu Setup/Semiempirical, your calculations will actually be RM1 calculations. And that will be so, even though the log file will still show AM1 written in the output results, as if it was the chosen model. This happens because we only changed the values of the parameters - and nothing further.

Warning: if you are using RM1 in HyperChem, please make sure that your molecular system contains only atoms of H, C, N, O, P, S, F, CL, Br and I. These are the only ones which have, so far, parameters in RM1. However, these are enough for modeling most molecular systems of importance to organic chemistry, biochemistry and pharmaceutical research.


If you want to undo these changes and have AM1 back running in HyperChem, simply do the following:

  1. Rename Am1_1.abp to Am1_1.abp_rm1; Am1_2.abp to Am1_2.abp_rm1; and Am1_3.abp to Am1_3.abp_rm1;
     
  2. Rename Am1_1.abp_am1 to Am1_1.abp; Am1_2.abp_am1 to Am1_2.abp; and Am1_3.abp_am1 to Am1_3.abp.
     
  3. Now, check that you indeed have AM1 back running in HyperChem: draw the molecule of hydrogen fluoride, HF; choose AM1 in the dropdown menu Setup/Semiempirical; and optimize its geometry. If the optimized HF bond length is 0.826 angstroms, then AM1 has been correctly brought back.

If you run into any kind of trouble; or if you lose the original am1_*.abp files, please uninstall HyperChem, and then reinstall it again.


DISCLAIMER:
Although we will try to solve users difficulties to our best, we cannot guarantee that we will be able to do that. Indeed, we do not have the means to fully support RM1 on a worldwide basis. Please, be patient if we do not reply to your e-mails in a timely fashion.
NO WARRANTIES
www.sparkle.pro.br EXPRESSLY DISCLAIMS ANY WARRANTY for the usage of RM1_Hyper75.zip and the files therein.
RM1_Hyper75.zip, the files therein, and any related documentation is provided "as is" without warranty of any kind, either express or implied, including, without limitation, the implied warranties or merchantability, fitness for a particular purpose, or non-infringement. The entire risk arising out of use or performance of RM1_Hyper75.zip and the files therein remains with you.
RM1_Hyper75.zip is not fault tolerant and should not be used in any environment which requires this.
NO LIABILITY FOR DAMAGES
In no event shall www.rm1.sparkle.pro.br be liable for any damages whatsoever (including, without limitation, damages for loss of business profits, business interruption, loss of business information, or any other pecuniary loss) arising out of the use of or inability to use RM1_Hyper75.zip and the files therein, EVEN IF WWW.RM1.SPARKLE.PRO.BR HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES.