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hi, i am new to chimera when i minimize my pdb structure, it gives the following error The following residues had non-integral charges: DA 1.D -0.3079 DA 19.D -0.6921 PRO 43.P 0.376 1 model(s) had non-integral total charge Details in reply log Residue #0:43.P (PRO/proline) is missing atoms H_2 and H_3 i am not able to minimze the strcuture due ti this error , please help me how to remve this error regards
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Hi, It is not possible to answer questions like this on chimera-users because it is probably something specific about your structure. You would need to instead use "Help... Report a Bug" in the Chimera menu, attach your input PDB file or Chimera session, include a full description of what you did, and your email address so that we would be able to respond. Although the message says that the proline is missing some hydrogens, we don't know if you tried to add hydrogens in Chimera, or if you did try, why they weren't added, or if they were added, why they weren't recognized. Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Nov 26, 2012, at 7:23 AM, amna khan wrote:
hi, i am new to chimera
when i minimize my pdb structure, it gives the following error
The following residues had non-integral charges:
DA 1.D -0.3079
DA 19.D -0.6921
PRO 43.P 0.376
1 model(s) had non-integral total charge
Details in reply log
Residue #0:43.P (PRO/proline) is missing atoms H_2 and H_3
i am not able to minimze the strcuture due ti this error , please help me how to remve this error
regards
participants (2)
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amna khan
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Elaine Meng