Thanks Mark <br>
<br>
You said OS is not defined in 43a1 force field, so is their any way out for that or i have to use a different force field.<br>
Actually i tried using the OPLS force field but in that case i was getting the similar error but this time at the CH3 atom. <br>
ie 'CH3 atom not found' <br>Which is the better force filed for these types of simulation involving these organic compunds ?<br>
<br>
Thanks & Regards<br>
Gurpreet<br><div><span class="gmail_quote">On 8/23/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
gurpreet singh wrote:<br>> Hello Users<br>><br>> I am using gromacs 3.3 with the force field 43a1.<br>><br>> I have an organic compund in my simulation so i used the Dundee Prodrg2<br>> server for getting the .itp file. Then i added the corresponding .itp
<br>> file in the top file .<br>> While running the grompp i am getting the following error<br>> Fatal error:<br>> Atomtype 'OS' not found!<br>> OS is one of the atom type in the .itp file generated above. i have
<br>> checked in the manual this is a well defined atom type so what else<br>> could be the reason for this problem.<br><br>OS is not defined in 43a1.<br><br>Mark<br>_______________________________________________<br>
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