I'm trying to calculate RESP charges of atoms in a complex system. I need to keep a fixed charge on certain atoms during the charge calculation. Is there any such procedure in REDtools or REDserver?
I was trying to give few charge restraints in the Project.config file as,
MOLECULE1-INTRA-MCC1 = -0.834 | 46 49 52 55 58 61| K
MOLECULE1-INTRA-MCC1 = 0.417 | 47 48 50 51 53 54| K
MOLECULE1-INTRA-MCC1 = 0.417 | 56 57 59 60 62 63| K
The same atoms show different charges in the PyRED output file,
-0.8121
0.4226 respectively
Charges have changed even the restraints were imposed.
Is there any problem related to the calculation?
Yes, I need to check it carefully. The changes are provided in the Statistics_m1.txt file.
46 O8 -0.8121 -0.8586 0.0465
47 H3 0.4226 0.4347 -0.0121
48 H4 0.4226 0.4023 0.0203
So, I kept constraints on charges of atoms in coordinated water molecules. Actually, my system has Mg2+ and a nucleotide analogue with phosphate moiety.
I performed this calculation in PyRED (development version) and did not do it in the old RED server. I think I should check it once in the old one. Thanks
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