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cepid-cces / hpccs

The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based on the Trajectory Method (TM), HPCCS was parallelized and optimized to be an user-friendly program.
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Use of CO2. #2

Open jcminerlanl opened 5 years ago

jcminerlanl commented 5 years ago

The version of hpccs I downloaded (9fa226a3003ad91e83c1195b4238f8e9fff27686) has the option in Readme.txt of using CO2 in the config.in file (last number set to 3). When I attempt to run this however I receive the message: trajectory not started - potential too small.

The .pqr I am testing however was able to run He (1) and N2 (2). Why is CO2 failing?

lzanotto commented 5 years ago

Hi Jacob,

Sorry for that, the CO2 was in our plan to implement but we didn't do it, we are planning to do on our next version.

For now consider only He and N2. Please wait for the next version, and the option will be 3 on config file.

Thank You for your comment.

On Fri, Apr 19, 2019 at 2:15 PM Jacob Miner notifications@github.com wrote:

The version of hpccs I downloaded (9fa226a https://github.com/cepid-cces/hpccs/commit/9fa226a3003ad91e83c1195b4238f8e9fff27686) has the option in Readme.txt of using CO2 in the config.in file (last number set to 3). When I attempt to run this however I receive the message: trajectory not started - potential too small.

The .pqr I am testing however was able to run He (1) and N2 (2). Why is CO2 failing?

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