Hi all,<br>
<br>
My system consists of one Protein molecule and 13619 solvent molecules.
I tried adding 100mM KCl to the system which worked out to be 24
atoms...the genion command executed perfectly. but I am not further
able to generate a topology for this ion added pdb file. I modified the
top files lines to<br>
<br>
[ molecules ]<br>
; Compound #mols<br>
Protein_A 1<br>
SOL 13595<br>
K 24<br><br>
and also included "ions.itp" file in the topology file. <br>
but when i execute the grompp command I get a error message <br>
<br>
"Fatal error: No such moleculetype K"<br>
<br>
Please advice me to troubleshoot this problem.<br>
<br>
Thanks<br>
<br>
Venky<br>
<br>-- <br>Venkatramanan Krishnamani<br>Graduate Student, <br>Dr. Janos K. Lanyi Lab<br>Univerisity of California, Irvine<br>Irvine, CA<br>(949) 232-3021