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<p>Hi Bogdan,</p>
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<p>I agree with your statement: Gromacs is an entirely inappropriate choice for a solid-state system, the lack of proper potential functional forms ("forcefields" in biomolecular slang) is chief among them. However, Gromacs shines in biomolecular simulations, and what I have in mind is one of those, as I'm sure many other researchers have. It just happens to involve graphene. ;)</p>
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<p>So, it may be worthwhile to gain some level of flexibility to define our own bonded parameters, if covalent bond creation/breake is not on the table.</p>
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<p>Thanks,</p>
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<br>Alex</p>
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<p><span class=rvts7><br></span></p>
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<p><span class=rvts7>I was in your situation about some years ago and couldn't find any way around generating topologies on my own, without using the GROMACS tools. As you could already see most GROMACS tools are not suitable for graphene/CNT type of systems. Topologies are well documented and you gain enormously in flexibility by tailoring the process to your needs.</span></p>
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<p><span class=rvts7>Good luck,</span></p>
<p><span class=rvts7>Bogdan</span></p>
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