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                        Dear sir£º</p>
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                        Thank you for reading my letter. </p>
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                        I have a few problems in Shell MD<br />
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                        <span style="display: none"> .... .</span> I do not know how to set the parameter in the*.mdp file of shell md.So I hope to obtain your help.</p>
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                         And this is my own *.mdp file below<br />
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                        <span style="font-size: 14px"><em><strong>emtol = 10<br />
                        emstep = 0.01<br />
                        niter = 20<br />
                        fcstep = 0<br />
                        nstcgsteep = 1000<br />
                        nbfgscorr = 10</strong> </em></span></p>
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                        <span style="font-size: 14px"><em><strong>rtpi = 0.05</strong> </em></span></p>
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                        <span style="font-size: 14px"><em><strong>nstxout = 1000000<br />
                        nstvout = 1000000<br />
                        nstfout = 1000000<br />
                        nstlog = 10<br />
                        nstenergy = 10<br />
                        nstxtcout = 10<br />
                        xtc_precision = 10<br />
                        xtc-grps =<br />
                        energygrps = CR1</strong> </em></span></p>
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                        <span style="font-size: 14px"><em><strong>nstlist = 1<br />
                        ns_type = grid<br />
                        pbc = xyz<br />
                        periodic_molecules = no <br />
                        rlist = 2.0</strong> </em></span></p>
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                        Could you tell me which part of the parameter should be changed for Shell MD?<br />
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                        Your prompt attention to this letter would be highly appreciated.</p>
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                         Thanks a lot.</p>
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                         Liyan<br />
                        <span style="display: none"> </span> <span style="display: none"> </span></p>
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