<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:10pt"><span style="font-family: times new roman,new york,times,serif;">On </span><font style="font-family: times new roman,new york,times,serif;" face="Tahoma" size="2">Sat, November 21, 2009 at 2:36:08 AM, </font><font style="font-family: times new roman,new york,times,serif;" face="Tahoma" size="2">leila karami <karami.leila1@gmail.com> wrote:<br></font><div style="font-family: times new roman,new york,times,serif;"> <p>> I used amber03 force field in gromacs to study pr-dna interaction.<br>> I compare my pdb file and ffamber03.rtp file.<br>> I should correct my pdb file to tally with rtp file. N-terminal (NUMBER 1) and C-terminal</p><p>> (NUMBER 70) of my protein is GLY.<br>>
pdb file and rtp file relating to gly1 and gly70 are placed in follow.</p>
<p>> pdb file of gly1:</p>
<p>> 1 N NGLY 1<br>> 2 CA NGLY 1<br>> 3 C NGLY 1<br>> 4 O NGLY 1<br>> 5 1H NGLY 1<br>> 6 2HA NGLY 1<br>> 7 2H NGLY 1<br>> 8 3H NGLY 1<br>> 9 1HA NGLY 1</p>
<p>> rtp file of gly1:</p>
<p>> [ NGLY ]<br>> [ atoms ]<br>> N amber99_39 0.29430 1<br>> H1 amber99_17 0.16420 2<br>> H2 amber99_17 0.16420 3<br>> H3 amber99_17 0.16420 4<br>> CA amber99_11 -0.01000 5<br>>
HA1 amber99_28 0.08950 6<br>> HA2 amber99_28 0.08950 7<br>> C amber99_2 0.61630 8<br>> O amber99_41 -0.57220 9</p><br>I could be wrong, but I believe that the atom names in the pdb file are supposed to match<br>the names in rtp entry. There may be some formatting issues as well in your actual pdb file<br>since the error message references a residue GLY1 instead of residue NGLY1, but in the<br>absence of the actual pdb entry line, I cannot comment on that.<br><br><br>Sincerely<br><br><br></div>-- <br>Bruce D. Ray, Ph.D.<br>Associate Scientist<br>IUPUI<br>Physics Dept.<br>402 N. Blackford St.<br>Indianapolis, IN 46202-3273<div><br></div>
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