# | Line 177 | Line 177 | template<typename T> void Integrator<T>::integrate(voi | |
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177 | // initialize the forces before the first step | |
178 | ||
179 | calcForce(1, 1); | |
180 | + | |
181 | + | if (nConstrained){ |
182 | + | preMove(); |
183 | + | constrainA(); |
184 | + | calcForce(1, 1); |
185 | + | constrainB(); |
186 | + | } |
187 | ||
188 | if (info->setTemp){ | |
189 | thermalize(); |
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