[AMBER] setting ionic strength in leap

From: Kris Feher <kris.feher.yahoo.com>
Date: Thu, 5 Jul 2018 20:45:26 +0000 (UTC)

Dear All,
I would like to run simulations on ssDNA under 10 mM, 100 mM, 500 mM and 1 M NaCl concentrations by adding the necessary number of Na+ and Cl- ions. Is there any way of specifying this so that the number of ions are calculated automatically? Something similar exists in GROMACS:
for 100 mM:
gmxgenion -s ions.tpr -o protein_solv_ions.gro -p topol.top -pname NA -nname CL  -neutral-conc 0.1

 I checked addIons, addIons2 and addIonsRand, I searched the mailing list, but I do not see this feature.
Thanks for any feedback,Kris

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Received on Thu Jul 05 2018 - 14:00:02 PDT
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