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Erik,<br><br>
>Did you add the bonds for the new rtp entry? And did you get any
error messages when running pdb2gmx?<br><br>
No error messages. It generates a .gro, .top and posre.itp
file.<br><br>
Here is a section from what I have added to the .rtp file:<br><br>
[ CHD ]<br>
[ atoms ]<br>
; name type charge chargegroup<br>
C18 CH3
0.000 0<br>
C13 CB
0.000 1<br>
C12 CH1
0.150 2<br>
O12 OA
-0.548 2<br>
H12 HO
0.398 2<br>
...........................<br><br>
[ bonds
]
<br>
; atom1
atom2
<br>
C18
C13
<br>
C13
C12
<br>
C13 C14<br>
C13 C17<br>
C12
O12
<br>
O12 H12<br>
.............................<br><br>
So I have put in formation on the atom name, type of atom it is, charge
on that atom, group of atoms for charge, and then which atoms are linked
to which. Is the numbering system on the atoms OK? e.g. C1, C2, O2,
H2, C3 ... etc?<br><br>
<blockquote type=cite class=cite cite>By the way - there's a program
called x2top that can create rtp entries from
coordinates...</blockquote><br>
Thank you for point that one out, should make the process a little less
painful ;-)<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9076</html>