Re: AMBER: REDvIII_I_lack_of_charges_in_mol2

From: Karol Kaszuba <karolkaszub.gmail.com>
Date: Sun, 19 Oct 2008 16:00:35 +0300

Hello,

1) I was using RED vIII with the bugs. Right now I am doing a computation
again with
    corrected code - we will see.
2) Your number of MEP points might not go beyond the RESP limit....

  The esout_m1 contains:
  3421 7 8350100.9429592490

  a) If I understand well 3421 is a number of ESP(MEP) points?
  b) is it possible to compile RESP with bigger limit of MEP points?

3) I can run R.E.D. Server with R.E.D.-IV using your data ...
    Ok - thank you for your proposition - I will let you know about the
results on Monday.

Best regards,
Karol Kaszuba

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Received on Mon Oct 20 2008 - 05:07:12 PDT
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