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On 5/01/2012 12:07 PM, anu raj wrote:
<blockquote
cite="mid:CADmQX6AS23DdpZfF0gE1X+iFMmmF_aX44KyCTkuTGk57sv9q4Q@mail.gmail.com"
type="cite"><span class="Apple-style-span"
style="font-family:Times;font-size:medium">
<pre>Dear users,
Force field: 53a6
water model: spcTermini : NH3+ and COO-</pre>
<pre>After the command:<span class="Apple-style-span" style="font-family:Helvetica;white-space:normal"><span class="Apple-style-span" style="font-size:small">pdb2gmx -f ${MOL}.pdb -o ${MOL}.gro -p ${MOL}.top -ter -merge -ignh</span></span>
I have the following error:
Fatal error:
Fatal error:
Atom LPG1 in residue CYS 143 was not found in rtp entry CYSH with 8 atoms
while sorting atoms.
What is the appropriate atom type corresponding to LPG1 and LPG2 for cysteine?</pre>
</span></blockquote>
<br>
Are they even atoms? What are they doing in a cysteine?<br>
<br>
Mark<br>
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