Added 3D-RISM with sander to mdin#1239
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Added mdin 3D-RISM with sander
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I can modify the test without problems, however, it would be good to let me know if it is ok for you. |
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Definitely good to update the tests. Thanks! |
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We want to implement in gmx_MMPBSA the |
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New PR is probably best |
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let me know when this one is ready and I'll merge it |
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I think that this PR is ready. I'll do a new one for the GBNSR6 model |
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Thanks! |
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We have added the option to create a mdin for 3D-RISM calculations with sander. While we will be using my fork as we review this PR.
I look forward to your comments