| 8:44:57 AM PDT - Wed, Apr 30th 2014 |
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Request
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Dear Marat
Thanks a lot. We want to use NWCHEM for classical MD simulation of organic molecules' adsorption from solution on the TiO2 surface. At first we want to be able to use NWCHEM for classical MD simulation. We have removed all the connectivity fields from fragment file. unfortunately we did not find that how add cell size ( Is it necessary, if we do not want to apply periodicity?). Following are used and created files.
Best Regards
Saeed
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